2-propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl ester (C20H9F29O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H9F29O2/c1-5(2)6(50)51-4-3-7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)49/h1,3-4H2,2H3

InChIKey

KLVRPMUTIRAYBC-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl 2-methylprop-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]+	833.021176	226.5
[M+Na]+	855.003118	229.4
[M-H]-	831.006624	240.1
[M+NH4]+	850.047723	240.9
[M+K]+	870.977058	245.6
[M+H-H2O]+	815.011160	213.4
[M+HCOO]-	877.012101	239.8
[M+CH3COO]-	891.027751	274.0
[M+Na-2H]-	852.988566	227.4
[M]+	832.01335142	224.4
[M]-	832.01444858	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.021176

226.5

[M+Na]+

855.003118

229.4

[M-H]-

831.006624

240.1

[M+NH4]+

850.047723

240.9

[M+K]+

870.977058

245.6

[M+H-H2O]+

815.011160

213.4

[M+HCOO]-

877.012101

239.8

[M+CH3COO]-

891.027751

274.0

[M+Na-2H]-

852.988566

227.4

[M]+

832.01335142

224.4

[M]-

832.01444858

224.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe