PubChemLite - Dodecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-(trifluoromethyl)- (C13HF25O2)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(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)4(17,18)6(21,22)8(25,26)10(29,30)11(31,32)9(27,28)7(23,24)5(19,20)3(16,12(33,34)35)13(36,37)38/h(H,39,40)

InChIKey

CQXLVCXAWBBSDD-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-(trifluoromethyl)dodecanoic 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	189.5
[M+Na]+	686.94698	192.8
[M-H]-	662.95048	201.5
[M+NH4]+	681.99158	201.3
[M+K]+	702.92092	206.3
[M+H-H2O]+	646.95502	176.2
[M+HCOO]-	708.95596	205.8
[M+CH3COO]-	722.97161	256.2
[M+Na-2H]-	684.93243	190.9
[M]+	663.95721	187.3
[M]-	663.95831	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.96504

189.5

[M+Na]+

686.94698

192.8

[M-H]-

662.95048

201.5

[M+NH4]+

681.99158

201.3

[M+K]+

702.92092

206.3

[M+H-H2O]+

646.95502

176.2

[M+HCOO]-

708.95596

205.8

[M+CH3COO]-

722.97161

256.2

[M+Na-2H]-

684.93243

190.9

[M]+

663.95721

187.3

[M]-

663.95831

187.3

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

Dodecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-(trifluoromethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe