PubChemLite - Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-difluoromethyl-4-(5-cyano-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C22H15ClF2N6O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C2C=CC=C(C2=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)F)C#N

InChI

InChI=1S/C22H15ClF2N6O3S2/c23-16-9-13(36(27,33)34)7-8-17(16)28-19(32)11-35-22-30-29-21(20(24)25)31(22)18-6-2-4-14-12(10-26)3-1-5-15(14)18/h1-9,20H,11H2,(H,28,32)(H2,27,33,34)

InChIKey

NSUZLCXVBIJCJZ-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(5-cyanonaphthalen-1-yl)-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	549.03761	230.1
[M+Na]+	571.01955	241.6
[M-H]-	547.02305	232.6
[M+NH4]+	566.06415	233.7
[M+K]+	586.99349	232.5
[M+H-H2O]+	531.02759	214.1
[M+HCOO]-	593.02853	230.3
[M+CH3COO]-	607.04418	234.3
[M+Na-2H]-	569.00500	228.3
[M]+	548.02978	229.4
[M]-	548.03088	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.03761

230.1

[M+Na]+

571.01955

241.6

[M-H]-

547.02305

232.6

[M+NH4]+

566.06415

233.7

[M+K]+

586.99349

232.5

[M+H-H2O]+

531.02759

214.1

[M+HCOO]-

593.02853

230.3

[M+CH3COO]-

607.04418

234.3

[M+Na-2H]-

569.00500

228.3

[M]+

548.02978

229.4

[M]-

548.03088

229.4

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

Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-difluoromethyl-4-(5-cyano-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe