2h-perfluorohexadecanoic acid (C16H2F30O2)

Structural Information

Molecular Formula

SMILES

C(C(=O)O)(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

InChI

InChI=1S/C16H2F30O2/c17-1(2(47)48)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)46/h1H,(H,47,48)

InChIKey

FSTPMVQHNXZCGF-UHFFFAOYSA-N

Compound name

2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-triacontafluorohexadecanoic 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]+	796.964876	213.5
[M+Na]+	818.946818	215.9
[M-H]-	794.950324	226.9
[M+NH4]+	813.991423	226.3
[M+K]+	834.920758	231.4
[M+H-H2O]+	778.954860	200.5
[M+HCOO]-	840.955801	226.3
[M+CH3COO]-	854.971451	268.4
[M+Na-2H]-	816.932266	215.6
[M]+	795.95705142	210.2
[M]-	795.95814858	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.964876

213.5

[M+Na]+

818.946818

215.9

[M-H]-

794.950324

226.9

[M+NH4]+

813.991423

226.3

[M+K]+

834.920758

231.4

[M+H-H2O]+

778.954860

200.5

[M+HCOO]-

840.955801

226.3

[M+CH3COO]-

854.971451

268.4

[M+Na-2H]-

816.932266

215.6

[M]+

795.95705142

210.2

[M]-

795.95814858

210.2

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

2h-perfluorohexadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe