PubChemLite - Perfluoropentadecanoic acid (C15HF29O2)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(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)(F)F)(F)F)O

InChI

InChI=1S/C15HF29O2/c16-2(17,1(45)46)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)44/h(H,45,46)

InChIKey

BJNCSIWIMCWIMS-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecanoic 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]+	764.95863	205.4
[M+Na]+	786.94057	207.8
[M-H]-	762.94407	218.4
[M+NH4]+	781.98517	217.6
[M+K]+	802.91451	222.9
[M+H-H2O]+	746.94861	191.8
[M+HCOO]-	808.94955	220.3
[M+CH3COO]-	822.96520	265.6
[M+Na-2H]-	784.92602	207.6
[M]+	763.95080	202.8
[M]-	763.95190	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.95863

205.4

[M+Na]+

786.94057

207.8

[M-H]-

762.94407

218.4

[M+NH4]+

781.98517

217.6

[M+K]+

802.91451

222.9

[M+H-H2O]+

746.94861

191.8

[M+HCOO]-

808.94955

220.3

[M+CH3COO]-

822.96520

265.6

[M+Na-2H]-

784.92602

207.6

[M]+

763.95080

202.8

[M]-

763.95190

202.8

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

Perfluoropentadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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