PubChemLite - Heptatriacontafluorononadecanoic acid (C19HF37O2)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(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)(F)F)(F)F)O

InChI

InChI=1S/C19HF37O2/c20-2(21,1(57)58)3(22,23)4(24,25)5(26,27)6(28,29)7(30,31)8(32,33)9(34,35)10(36,37)11(38,39)12(40,41)13(42,43)14(44,45)15(46,47)16(48,49)17(50,51)18(52,53)19(54,55)56/h(H,57,58)

InChIKey

OOIOCQXPBHHQGB-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptatriacontafluorononadecanoic acid

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]+	964.94588	238.3
[M+Na]+	986.92782	239.3
[M-H]-	962.93132	251.8
[M+NH4]+	981.97242	249.8
[M+K]+	1002.9018	254.8
[M+H-H2O]+	946.93586	225.9
[M+HCOO]-	1008.9368	250.0
[M+CH3COO]-	1022.9525	274.4
[M+Na-2H]-	984.91327	241.8
[M]+	963.93805	233.3
[M]-	963.93915	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

964.94588

238.3

[M+Na]+

986.92782

239.3

[M-H]-

962.93132

251.8

[M+NH4]+

981.97242

249.8

[M+K]+

1002.9018

254.8

[M+H-H2O]+

946.93586

225.9

[M+HCOO]-

1008.9368

250.0

[M+CH3COO]-

1022.9525

274.4

[M+Na-2H]-

984.91327

241.8

[M]+

963.93805

233.3

[M]-

963.93915

233.3

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

Heptatriacontafluorononadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe