PubChemLite - 2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (C31H24ClN5O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)OC

InChI

InChI=1S/C31H24ClN5O2S2/c1-19-3-16-26-27(17-19)41-30(34-26)21-4-10-23(11-5-21)33-28(38)18-40-31-36-35-29(20-6-14-25(39-2)15-7-20)37(31)24-12-8-22(32)9-13-24/h3-17H,18H2,1-2H3,(H,33,38)

InChIKey

HUSMUTUYBIWCJS-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]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]+	598.11328	236.8
[M+Na]+	620.09522	248.4
[M-H]-	596.09872	250.0
[M+NH4]+	615.13982	240.9
[M+K]+	636.06916	238.7
[M+H-H2O]+	580.10326	227.6
[M+HCOO]-	642.10420	243.6
[M+CH3COO]-	656.11985	244.0
[M+Na-2H]-	618.08067	233.3
[M]+	597.10545	246.9
[M]-	597.10655	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.11328

236.8

[M+Na]+

620.09522

248.4

[M-H]-

596.09872

250.0

[M+NH4]+

615.13982

240.9

[M+K]+

636.06916

238.7

[M+H-H2O]+

580.10326

227.6

[M+HCOO]-

642.10420

243.6

[M+CH3COO]-

656.11985

244.0

[M+Na-2H]-

618.08067

233.3

[M]+

597.10545

246.9

[M]-

597.10655

246.9

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

2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe