PubChemLite - U-sf5-pfsa (C9HF21O3S2)

Structural Information

Molecular Formula

SMILES

C(=C(\F)/S(=O)(=O)O)(\C(C(C(C(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F

InChI

InChI=1S/C9HF21O3S2/c10-1(2(11)34(31,32)33)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)35(26,27,28,29)30/h(H,31,32,33)/b2-1-

InChIKey

NLRUMJOYPPRIFY-UPHRSURJSA-N

Compound name

(Z)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-lambda6-sulfanyl)non-1-ene-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]+	620.91048	190.4
[M+Na]+	642.89242	192.7
[M-H]-	618.89592	196.2
[M+NH4]+	637.93702	200.6
[M+K]+	658.86636	203.6
[M+H-H2O]+	602.90046	180.5
[M+HCOO]-	664.90140	203.1
[M+CH3COO]-	678.91705	245.7
[M+Na-2H]-	640.87787	188.6
[M]+	619.90265	188.3
[M]-	619.90375	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.91048

190.4

[M+Na]+

642.89242

192.7

[M-H]-

618.89592

196.2

[M+NH4]+

637.93702

200.6

[M+K]+

658.86636

203.6

[M+H-H2O]+

602.90046

180.5

[M+HCOO]-

664.90140

203.1

[M+CH3COO]-

678.91705

245.7

[M+Na-2H]-

640.87787

188.6

[M]+

619.90265

188.3

[M]-

619.90375

188.3

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

U-sf5-pfsa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe