F-53b (14:2 cl-pfaes) (C16HClF32O4S)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16HClF32O4S/c17-13(42,43)11(38,39)9(34,35)7(30,31)5(26,27)3(22,23)1(18,19)2(20,21)4(24,25)6(28,29)8(32,33)10(36,37)12(40,41)14(44,45)53-15(46,47)16(48,49)54(50,51)52/h(H,50,51,52)

InChIKey

RLFUEFCDKVSRJE-UHFFFAOYSA-N

Compound name

2-(14-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-octacosafluorotetradecoxy)-1,1,2,2-tetrafluoroethanesulfonic 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]+	932.884576	222.7
[M+Na]+	954.866518	222.9
[M-H]-	930.870024	236.0
[M+NH4]+	949.911123	235.2
[M+K]+	970.840458	239.4
[M+H-H2O]+	914.874560	208.9
[M+HCOO]-	976.875501	237.2
[M+CH3COO]-	990.891151	272.7
[M+Na-2H]-	952.851966	225.3
[M]+	931.87675142	223.8
[M]-	931.87784858	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

932.884576

222.7

[M+Na]+

954.866518

222.9

[M-H]-

930.870024

236.0

[M+NH4]+

949.911123

235.2

[M+K]+

970.840458

239.4

[M+H-H2O]+

914.874560

208.9

[M+HCOO]-

976.875501

237.2

[M+CH3COO]-

990.891151

272.7

[M+Na-2H]-

952.851966

225.3

[M]+

931.87675142

223.8

[M]-

931.87784858

223.8

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

F-53b (14:2 cl-pfaes)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe