PubChemLite - Perfluorotridecanoic acid (C13HF25O2)

Structural Information

Molecular Formula

SMILES

C(=O)(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)O

InChI

InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)

InChIKey

LVDGGZAZAYHXEY-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoic 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]+	664.96504	189.2
[M+Na]+	686.94698	192.5
[M-H]-	662.95048	201.1
[M+NH4]+	681.99158	201.0
[M+K]+	702.92092	206.0
[M+H-H2O]+	646.95502	176.0
[M+HCOO]-	708.95596	205.5
[M+CH3COO]-	722.97161	256.6
[M+Na-2H]-	684.93243	190.6
[M]+	663.95721	187.1
[M]-	663.95831	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.96504

189.2

[M+Na]+

686.94698

192.5

[M-H]-

662.95048

201.1

[M+NH4]+

681.99158

201.0

[M+K]+

702.92092

206.0

[M+H-H2O]+

646.95502

176.0

[M+HCOO]-

708.95596

205.5

[M+CH3COO]-

722.97161

256.6

[M+Na-2H]-

684.93243

190.6

[M]+

663.95721

187.1

[M]-

663.95831

187.1

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

Perfluorotridecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe