CID 16073054

Chembl211640

Structural Information

Molecular Formula
C17H17N5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=N3)C
InChI
InChI=1S/C17H17N5OS/c1-12-6-8-14(9-7-12)22-13(2)20-21-17(22)24-11-16(23)19-15-5-3-4-10-18-15/h3-10H,11H2,1-2H3,(H,18,19,23)
InChIKey
JJSRVEGPMQCESL-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.1154 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12268 178.7
[M+Na]+ 362.10462 188.0
[M-H]- 338.10812 184.3
[M+NH4]+ 357.14922 189.1
[M+K]+ 378.07856 181.5
[M+H-H2O]+ 322.11266 168.5
[M+HCOO]- 384.11360 194.6
[M+CH3COO]- 398.12925 188.8
[M+Na-2H]- 360.09007 179.5
[M]+ 339.11485 181.9
[M]- 339.11595 181.9
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.