PubChemLite - Kpflsa_i n=12 (C13HF25O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13HF25O4S/c14-1(39)2(15,16)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)43(40,41)42/h(H,40,41,42)

InChIKey

PEXNVGDCMMCTGM-UHFFFAOYSA-N

Compound name

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-pentacosafluoro-13-oxotridecane-1-sulfonic 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]+	728.92688	201.8
[M+Na]+	750.90882	203.4
[M-H]-	726.91232	214.4
[M+NH4]+	745.95342	214.8
[M+K]+	766.88276	217.9
[M+H-H2O]+	710.91686	187.6
[M+HCOO]-	772.91780	217.7
[M+CH3COO]-	786.93345	260.0
[M+Na-2H]-	748.89427	202.1
[M]+	727.91905	202.7
[M]-	727.92015	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.92688

201.8

[M+Na]+

750.90882

203.4

[M-H]-

726.91232

214.4

[M+NH4]+

745.95342

214.8

[M+K]+

766.88276

217.9

[M+H-H2O]+

710.91686

187.6

[M+HCOO]-

772.91780

217.7

[M+CH3COO]-

786.93345

260.0

[M+Na-2H]-

748.89427

202.1

[M]+

727.91905

202.7

[M]-

727.92015

202.7

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

Kpflsa_i n=12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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