PubChemLite - Dtxsid70867667 (C21H6Cl4F15NO6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)OS(=O)(=O)C(C(C(C(C(C(C(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/C21H6Cl4F15NO6S/c22-9-7(8(14(43)44)10(23)12(25)11(9)24)13(42)41-5-2-1-3-6(4-5)47-48(45,46)21(39,40)19(34,35)17(30,31)15(26,27)16(28,29)18(32,33)20(36,37)38/h1-4H,(H,41,42)(H,43,44)

InChIKey

ZDHIRPVPPDUQGP-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyloxy)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]+	825.85028	226.3
[M+Na]+	847.83222	234.6
[M-H]-	823.83572	216.8
[M+NH4]+	842.87682	217.3
[M+K]+	863.80616	229.4
[M+H-H2O]+	807.84026	213.2
[M+HCOO]-	869.84120	223.9
[M+CH3COO]-	883.85685	274.1
[M+Na-2H]-	845.81767	228.4
[M]+	824.84245	216.9
[M]-	824.84355	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.85028

226.3

[M+Na]+

847.83222

234.6

[M-H]-

823.83572

216.8

[M+NH4]+

842.87682

217.3

[M+K]+

863.80616

229.4

[M+H-H2O]+

807.84026

213.2

[M+HCOO]-

869.84120

223.9

[M+CH3COO]-

883.85685

274.1

[M+Na-2H]-

845.81767

228.4

[M]+

824.84245

216.9

[M]-

824.84355

216.9

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

Dtxsid70867667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe