CID 16073596

Chembl387097

Structural Information

Molecular Formula
C19H16ClN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C#N)Cl)C
InChI
InChI=1S/C19H16ClN5OS/c1-12-3-6-15(7-4-12)25-13(2)23-24-19(25)27-11-18(26)22-17-8-5-14(10-21)9-16(17)20/h3-9H,11H2,1-2H3,(H,22,26)
InChIKey
HUQIFHQPGBDSSO-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-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

397.07642 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.08370 196.6
[M+Na]+ 420.06564 208.3
[M-H]- 396.06914 201.1
[M+NH4]+ 415.11024 205.4
[M+K]+ 436.03958 199.9
[M+H-H2O]+ 380.07368 180.2
[M+HCOO]- 442.07462 204.8
[M+CH3COO]- 456.09027 204.3
[M+Na-2H]- 418.05109 193.8
[M]+ 397.07587 196.3
[M]- 397.07697 196.3
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.