2h-perfluorotridecanoic acid (C13H2F24O2)

Structural Information

Molecular Formula

SMILES

C(C(=O)O)(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

InChI

InChI=1S/C13H2F24O2/c14-1(2(38)39)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)37/h1H,(H,38,39)

InChIKey

BGNDRAXQKUSVSW-UHFFFAOYSA-N

Compound name

2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluorotridecanoic 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]+	646.974436	189.1
[M+Na]+	668.956378	193.0
[M-H]-	644.959884	200.9
[M+NH4]+	664.000983	201.3
[M+K]+	684.930318	206.0
[M+H-H2O]+	628.964420	176.8
[M+HCOO]-	690.965361	203.6
[M+CH3COO]-	704.981011	255.2
[M+Na-2H]-	666.941826	190.1
[M]+	645.96661142	186.3
[M]-	645.96770858	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.974436

189.1

[M+Na]+

668.956378

193.0

[M-H]-

644.959884

200.9

[M+NH4]+

664.000983

201.3

[M+K]+

684.930318

206.0

[M+H-H2O]+

628.964420

176.8

[M+HCOO]-

690.965361

203.6

[M+CH3COO]-

704.981011

255.2

[M+Na-2H]-

666.941826

190.1

[M]+

645.96661142

186.3

[M]-

645.96770858

186.3

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

2h-perfluorotridecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe