PubChemLite - Dtxsid30866636 (C22H6Cl4F17NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H6Cl4F17NO6S/c23-9-7(8(14(46)47)10(24)12(26)11(9)25)13(45)44-5-2-1-3-6(4-5)50-51(48,49)22(42,43)20(37,38)18(33,34)16(29,30)15(27,28)17(31,32)19(35,36)21(39,40)41/h1-4H,(H,44,45)(H,46,47)

InChIKey

MHLSLBDGGOWEJB-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)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]+	875.84712	208.1
[M+Na]+	897.82906	214.8
[M-H]-	873.83256	222.8
[M+NH4]+	892.87366	223.0
[M+K]+	913.80300	223.7
[M+H-H2O]+	857.83710	219.7
[M+HCOO]-	919.83804	228.3
[M+CH3COO]-	933.85369	278.9
[M+Na-2H]-	895.81451	207.7
[M]+	874.83929	216.2
[M]-	874.84039	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.84712

208.1

[M+Na]+

897.82906

214.8

[M-H]-

873.83256

222.8

[M+NH4]+

892.87366

223.0

[M+K]+

913.80300

223.7

[M+H-H2O]+

857.83710

219.7

[M+HCOO]-

919.83804

228.3

[M+CH3COO]-

933.85369

278.9

[M+Na-2H]-

895.81451

207.7

[M]+

874.83929

216.2

[M]-

874.84039

216.2

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

Dtxsid30866636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe