PubChemLite - 2-[[5-(difluoromethyl)-4-(2,5,7-trimethyl-8-quinolyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide (C24H24F2N6O3S2)

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)C)C(F)F)C)C

InChI

InChI=1S/C24H24F2N6O3S2/c1-12-9-14(3)21(20-17(12)7-5-15(4)28-20)32-23(22(25)26)30-31-24(32)36-11-19(33)29-18-8-6-16(10-13(18)2)37(27,34)35/h5-10,22H,11H2,1-4H3,(H,29,33)(H2,27,34,35)

InChIKey

KJGBDOGTWMSYCR-UHFFFAOYSA-N

Compound name

2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)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]+	547.13924	226.1
[M+Na]+	569.12118	236.7
[M-H]-	545.12468	230.0
[M+NH4]+	564.16578	229.3
[M+K]+	585.09512	227.5
[M+H-H2O]+	529.12922	216.0
[M+HCOO]-	591.13016	231.6
[M+CH3COO]-	605.14581	252.4
[M+Na-2H]-	567.10663	223.9
[M]+	546.13141	231.6
[M]-	546.13251	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.13924

226.1

[M+Na]+

569.12118

236.7

[M-H]-

545.12468

230.0

[M+NH4]+

564.16578

229.3

[M+K]+

585.09512

227.5

[M+H-H2O]+

529.12922

216.0

[M+HCOO]-

591.13016

231.6

[M+CH3COO]-

605.14581

252.4

[M+Na-2H]-

567.10663

223.9

[M]+

546.13141

231.6

[M]-

546.13251

231.6

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

2-[[5-(difluoromethyl)-4-(2,5,7-trimethyl-8-quinolyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe