PubChemLite - Perfluorododecanoic acid (C12HF23O2)

Structural Information

Molecular Formula

SMILES

C(=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)O

InChI

InChI=1S/C12HF23O2/c13-2(14,1(36)37)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)35/h(H,36,37)

InChIKey

CXGONMQFMIYUJR-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic 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]+	614.96822	181.1
[M+Na]+	636.95016	184.9
[M-H]-	612.95366	192.3
[M+NH4]+	631.99476	192.4
[M+K]+	652.92410	197.3
[M+H-H2O]+	596.95820	168.3
[M+HCOO]-	658.95914	198.1
[M+CH3COO]-	672.97479	251.0
[M+Na-2H]-	634.93561	182.1
[M]+	613.96039	179.1
[M]-	613.96149	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.96822

181.1

[M+Na]+

636.95016

184.9

[M-H]-

612.95366

192.3

[M+NH4]+

631.99476

192.4

[M+K]+

652.92410

197.3

[M+H-H2O]+

596.95820

168.3

[M+HCOO]-

658.95914

198.1

[M+CH3COO]-

672.97479

251.0

[M+Na-2H]-

634.93561

182.1

[M]+

613.96039

179.1

[M]-

613.96149

179.1

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

Perfluorododecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe