PubChemLite - Nsc672089 (C17H12F12N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(C(F)(F)F)(C(F)(F)F)NC(=O)C(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C17H12F12N4O4S/c1-7-6-10(32-37-7)33-38(35,36)9-4-2-8(3-5-9)30-15(16(24,25)26,17(27,28)29)31-12(34)11(13(18,19)20)14(21,22)23/h2-6,11,30H,1H3,(H,31,34)(H,32,33)

InChIKey

CNDXTSFATZIFGG-UHFFFAOYSA-N

Compound name

3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]propan-2-yl]-2-(trifluoromethyl)propanamide

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]+	597.04604	212.8
[M+Na]+	619.02798	219.0
[M-H]-	595.03148	205.0
[M+NH4]+	614.07258	214.0
[M+K]+	635.00192	215.7
[M+H-H2O]+	579.03602	197.2
[M+HCOO]-	641.03696	210.8
[M+CH3COO]-	655.05261	252.8
[M+Na-2H]-	617.01343	216.8
[M]+	596.03821	198.9
[M]-	596.03931	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.04604

212.8

[M+Na]+

619.02798

219.0

[M-H]-

595.03148

205.0

[M+NH4]+

614.07258

214.0

[M+K]+

635.00192

215.7

[M+H-H2O]+

579.03602

197.2

[M+HCOO]-

641.03696

210.8

[M+CH3COO]-

655.05261

252.8

[M+Na-2H]-

617.01343

216.8

[M]+

596.03821

198.9

[M]-

596.03931

198.9

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

Nsc672089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe