CID 16073589

Chembl215921

Structural Information

Molecular Formula
C19H19ClN4OS
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Cl)C
InChI
InChI=1S/C19H19ClN4OS/c1-12-5-4-6-15(9-12)24-14(3)22-23-19(24)26-11-18(25)21-17-8-7-13(2)10-16(17)20/h4-10H,11H2,1-3H3,(H,21,25)
InChIKey
PRWSZVREMKYXBN-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.0968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10408 190.8
[M+Na]+ 409.08602 201.2
[M-H]- 385.08952 197.8
[M+NH4]+ 404.13062 201.9
[M+K]+ 425.05996 193.3
[M+H-H2O]+ 369.09406 181.5
[M+HCOO]- 431.09500 202.4
[M+CH3COO]- 445.11065 200.8
[M+Na-2H]- 407.07147 188.5
[M]+ 386.09625 197.0
[M]- 386.09735 197.0
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.