CID 1105876

2-{[5-(4-chlorophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

Molecular Formula
C16H14ClN5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H14ClN5OS/c17-12-8-6-11(7-9-12)15-20-21-16(24-10-14(23)19-18)22(15)13-4-2-1-3-5-13/h1-9H,10,18H2,(H,19,23)
InChIKey
MIWNDEFECISAKR-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

359.06076 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.06804 179.7
[M+Na]+ 382.04998 188.9
[M-H]- 358.05348 186.0
[M+NH4]+ 377.09458 190.8
[M+K]+ 398.02392 181.3
[M+H-H2O]+ 342.05802 170.3
[M+HCOO]- 404.05896 192.9
[M+CH3COO]- 418.07461 189.7
[M+Na-2H]- 380.03543 180.6
[M]+ 359.06021 182.6
[M]- 359.06131 182.6
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.