CID 16073061

Chembl425425

Structural Information

Molecular Formula
C19H19ClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N(C)C3=CC=CC=C3Cl)C
InChI
InChI=1S/C19H19ClN4OS/c1-13-8-10-15(11-9-13)24-14(2)21-22-19(24)26-12-18(25)23(3)17-7-5-4-6-16(17)20/h4-11H,12H2,1-3H3
InChIKey
XSVNGJXBGUZEAZ-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-N-methyl-2-[[5-methyl-4-(4-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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10408 190.1
[M+Na]+ 409.08602 199.8
[M-H]- 385.08952 198.3
[M+NH4]+ 404.13062 201.6
[M+K]+ 425.05996 193.3
[M+H-H2O]+ 369.09406 180.4
[M+HCOO]- 431.09500 202.3
[M+CH3COO]- 445.11065 200.4
[M+Na-2H]- 407.07147 188.1
[M]+ 386.09625 197.3
[M]- 386.09735 197.3
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.