PubChemLite - 677772-84-8 (C19H17ClF5NO4S2)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1NS(=O)(=O)C(F)(F)F)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2

InChIKey

WDZVWDXOIGQJIO-UHFFFAOYSA-N

Compound name

N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-1,1,1-trifluoromethanesulfonamide

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]+	518.02803	204.6
[M+Na]+	540.00997	212.2
[M-H]-	516.01347	206.4
[M+NH4]+	535.05457	213.2
[M+K]+	555.98391	204.2
[M+H-H2O]+	500.01801	193.9
[M+HCOO]-	562.01895	202.4
[M+CH3COO]-	576.03460	233.4
[M+Na-2H]-	537.99542	207.3
[M]+	517.02020	201.4
[M]-	517.02130	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.02803

204.6

[M+Na]+

540.00997

212.2

[M-H]-

516.01347

206.4

[M+NH4]+

535.05457

213.2

[M+K]+

555.98391

204.2

[M+H-H2O]+

500.01801

193.9

[M+HCOO]-

562.01895

202.4

[M+CH3COO]-

576.03460

233.4

[M+Na-2H]-

537.99542

207.3

[M]+

517.02020

201.4

[M]-

517.02130

201.4

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

677772-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe