PubChemLite - Perfluoroheptadecanoic acid (C17HF33O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17HF33O2/c18-2(19,1(51)52)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)17(48,49)50/h(H,51,52)

InChIKey

ZAWWKRYRIHWWDN-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-tritriacontafluoroheptadecanoic 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]+	864.95223	221.7
[M+Na]+	886.93417	223.3
[M-H]-	862.93767	235.1
[M+NH4]+	881.97877	233.8
[M+K]+	902.90811	239.0
[M+H-H2O]+	846.94221	208.4
[M+HCOO]-	908.94315	235.0
[M+CH3COO]-	922.95880	271.4
[M+Na-2H]-	884.91962	224.6
[M]+	863.94440	218.1
[M]-	863.94550	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

864.95223

221.7

[M+Na]+

886.93417

223.3

[M-H]-

862.93767

235.1

[M+NH4]+

881.97877

233.8

[M+K]+

902.90811

239.0

[M+H-H2O]+

846.94221

208.4

[M+HCOO]-

908.94315

235.0

[M+CH3COO]-

922.95880

271.4

[M+Na-2H]-

884.91962

224.6

[M]+

863.94440

218.1

[M]-

863.94550

218.1

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

Perfluoroheptadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe