PubChemLite - Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-(difluoromethyl)-4-(2,5,7-trimethyl-8-quinolinyl)-4h-1,2,4-triazol-3-yl]thio]- (C23H21ClF2N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C1)C(=CC(=C2N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)F)C)C

InChI

InChI=1S/C23H21ClF2N6O3S2/c1-11-8-12(2)20(19-15(11)6-4-13(3)28-19)32-22(21(25)26)30-31-23(32)36-10-18(33)29-17-7-5-14(9-16(17)24)37(27,34)35/h4-9,21H,10H2,1-3H3,(H,29,33)(H2,27,34,35)

InChIKey

GFINDTKSUZNYES-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-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]+	567.08461	225.6
[M+Na]+	589.06655	236.9
[M-H]-	565.07005	229.7
[M+NH4]+	584.11115	228.9
[M+K]+	605.04049	227.4
[M+H-H2O]+	549.07459	216.2
[M+HCOO]-	611.07553	227.1
[M+CH3COO]-	625.09118	252.8
[M+Na-2H]-	587.05200	223.7
[M]+	566.07678	232.9
[M]-	566.07788	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.08461

225.6

[M+Na]+

589.06655

236.9

[M-H]-

565.07005

229.7

[M+NH4]+

584.11115

228.9

[M+K]+

605.04049

227.4

[M+H-H2O]+

549.07459

216.2

[M+HCOO]-

611.07553

227.1

[M+CH3COO]-

625.09118

252.8

[M+Na-2H]-

587.05200

223.7

[M]+

566.07678

232.9

[M]-

566.07788

232.9

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-(2,5,7-trimethyl-8-quinolinyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe