Perfluorotridecanedioic acid (C13H2F22O4)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(=O)O)(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/C13H2F22O4/c14-3(15,1(36)37)5(18,19)7(22,23)9(26,27)11(30,31)13(34,35)12(32,33)10(28,29)8(24,25)6(20,21)4(16,17)2(38)39/h(H,36,37)(H,38,39)

InChIKey

IKDIDBNVYPGSQG-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-docosafluorotridecanedioic 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]+	640.967476	185.8
[M+Na]+	662.949418	188.7
[M-H]-	638.952924	199.1
[M+NH4]+	657.994023	197.9
[M+K]+	678.923358	201.4
[M+H-H2O]+	622.957460	172.2
[M+HCOO]-	684.958401	199.9
[M+CH3COO]-	698.974051	252.2
[M+Na-2H]-	660.934866	185.7
[M]+	639.95965142	184.0
[M]-	639.96074858	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.967476

185.8

[M+Na]+

662.949418

188.7

[M-H]-

638.952924

199.1

[M+NH4]+

657.994023

197.9

[M+K]+

678.923358

201.4

[M+H-H2O]+

622.957460

172.2

[M+HCOO]-

684.958401

199.9

[M+CH3COO]-

698.974051

252.2

[M+Na-2H]-

660.934866

185.7

[M]+

639.95965142

184.0

[M]-

639.96074858

184.0

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

Perfluorotridecanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe