PubChemLite - Acetamide, n-[4-(methylaminosulfonyl)-2-chlorophenyl]-2-[[5-difluoromethyl-4-(4-methyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C23H20ClF2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)NC)Cl)C(F)F

InChI

InChI=1S/C23H20ClF2N5O3S2/c1-13-7-10-19(16-6-4-3-5-15(13)16)31-22(21(25)26)29-30-23(31)35-12-20(32)28-18-9-8-14(11-17(18)24)36(33,34)27-2/h3-11,21,27H,12H2,1-2H3,(H,28,32)

InChIKey

CEJIWKLXXVPRLW-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-(methylsulfamoyl)phenyl]-2-[[5-(difluoromethyl)-4-(4-methylnaphthalen-1-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]+	552.07368	220.7
[M+Na]+	574.05562	230.7
[M-H]-	550.05912	225.8
[M+NH4]+	569.10022	225.7
[M+K]+	590.02956	221.6
[M+H-H2O]+	534.06366	211.0
[M+HCOO]-	596.06460	224.2
[M+CH3COO]-	610.08025	248.0
[M+Na-2H]-	572.04107	221.0
[M]+	551.06585	227.9
[M]-	551.06695	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.07368

220.7

[M+Na]+

574.05562

230.7

[M-H]-

550.05912

225.8

[M+NH4]+

569.10022

225.7

[M+K]+

590.02956

221.6

[M+H-H2O]+

534.06366

211.0

[M+HCOO]-

596.06460

224.2

[M+CH3COO]-

610.08025

248.0

[M+Na-2H]-

572.04107

221.0

[M]+

551.06585

227.9

[M]-

551.06695

227.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe