CID 16073611

Chembl215937

Structural Information

Molecular Formula
C22H19ClN4OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC4=CC=CC=C43)C)Cl
InChI
InChI=1S/C22H19ClN4OS/c1-14-10-11-19(18(23)12-14)24-21(28)13-29-22-26-25-15(2)27(22)20-9-5-7-16-6-3-4-8-17(16)20/h3-12H,13H2,1-2H3,(H,24,28)
InChIKey
NIBIIVXMODTAMJ-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[(5-methyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.0968 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10408 199.7
[M+Na]+ 445.08602 211.2
[M-H]- 421.08952 207.6
[M+NH4]+ 440.13062 210.2
[M+K]+ 461.05996 202.2
[M+H-H2O]+ 405.09406 190.0
[M+HCOO]- 467.09500 211.5
[M+CH3COO]- 481.11065 209.5
[M+Na-2H]- 443.07147 200.2
[M]+ 422.09625 207.3
[M]- 422.09735 207.3
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.