CID 16073046

Chembl212956

Structural Information

Molecular Formula
C19H17N5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3)C#N)C
InChI
InChI=1S/C19H17N5OS/c1-13-6-8-17(9-7-13)24-14(2)22-23-19(24)26-12-18(25)21-16-5-3-4-15(10-16)11-20/h3-10H,12H2,1-2H3,(H,21,25)
InChIKey
RTPJNDSGNMTRLN-UHFFFAOYSA-N
Compound name
N-(3-cyanophenyl)-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

363.1154 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12268 189.9
[M+Na]+ 386.10462 200.3
[M-H]- 362.10812 194.2
[M+NH4]+ 381.14922 199.0
[M+K]+ 402.07856 193.1
[M+H-H2O]+ 346.11266 172.9
[M+HCOO]- 408.11360 202.3
[M+CH3COO]- 422.12925 197.8
[M+Na-2H]- 384.09007 188.3
[M]+ 363.11485 187.4
[M]- 363.11595 187.4
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.