PubChemLite - 2-propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl ester (C21H7F33O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)OCCC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C21H7F33O2/c1-2-5(55)56-4-3-6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)20(50,51)21(52,53)54/h2H,1,3-4H2

InChIKey

UNWCENHMZWUSOR-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl prop-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	918.99918	234.3
[M+Na]+	940.98112	236.2
[M-H]-	916.98462	247.7
[M+NH4]+	936.02572	247.6
[M+K]+	956.95506	252.5
[M+H-H2O]+	900.98916	221.3
[M+HCOO]-	962.99010	247.8
[M+CH3COO]-	977.00575	276.9
[M+Na-2H]-	938.96657	236.4
[M]+	917.99135	231.3
[M]-	917.99245	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

918.99918

234.3

[M+Na]+

940.98112

236.2

[M-H]-

916.98462

247.7

[M+NH4]+

936.02572

247.6

[M+K]+

956.95506

252.5

[M+H-H2O]+

900.98916

221.3

[M+HCOO]-

962.99010

247.8

[M+CH3COO]-

977.00575

276.9

[M+Na-2H]-

938.96657

236.4

[M]+

917.99135

231.3

[M]-

917.99245

231.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe