CID 1151549

Chembl211206

Structural Information

Molecular Formula
C18H17ClN4OS
SMILES
CC1=NN=C(N1CC2=CC=CC=C2)SCC(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C18H17ClN4OS/c1-13-21-22-18(23(13)11-14-7-3-2-4-8-14)25-12-17(24)20-16-10-6-5-9-15(16)19/h2-10H,11-12H2,1H3,(H,20,24)
InChIKey
LUKUSNIIVNDUFM-UHFFFAOYSA-N
Compound name
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.08115 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08843 185.2
[M+Na]+ 395.07037 194.4
[M-H]- 371.07387 191.6
[M+NH4]+ 390.11497 196.4
[M+K]+ 411.04431 186.8
[M+H-H2O]+ 355.07841 175.6
[M+HCOO]- 417.07935 197.3
[M+CH3COO]- 431.09500 195.1
[M+Na-2H]- 393.05582 185.0
[M]+ 372.08060 190.3
[M]- 372.08170 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.