PubChemLite - Ns00011408 (C18H6Cl4F9NO6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O

InChI

InChI=1S/C18H6Cl4F9NO6S/c19-9-7(8(14(34)35)10(20)12(22)11(9)21)13(33)32-5-2-1-3-6(4-5)38-39(36,37)18(30,31)16(25,26)15(23,24)17(27,28)29/h1-4H,(H,32,33)(H,34,35)

InChIKey

MXZQWVAPKMXMBF-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]carbamoyl]benzoic 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]+	675.85988	206.1
[M+Na]+	697.84182	215.1
[M-H]-	673.84532	200.9
[M+NH4]+	692.88642	208.2
[M+K]+	713.81576	209.5
[M+H-H2O]+	657.84986	196.8
[M+HCOO]-	719.85080	190.3
[M+CH3COO]-	733.86645	255.6
[M+Na-2H]-	695.82727	206.4
[M]+	674.85205	204.5
[M]-	674.85315	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.85988

206.1

[M+Na]+

697.84182

215.1

[M-H]-

673.84532

200.9

[M+NH4]+

692.88642

208.2

[M+K]+

713.81576

209.5

[M+H-H2O]+

657.84986

196.8

[M+HCOO]-

719.85080

190.3

[M+CH3COO]-

733.86645

255.6

[M+Na-2H]-

695.82727

206.4

[M]+

674.85205

204.5

[M]-

674.85315

204.5

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

Ns00011408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe