CID 9567618

Acetic acid, (1h-1,2,4-triazol-5-ylthio)-, [(1e)-1-(4-chlorophenyl)ethylidene]hydrazide

Structural Information

Molecular Formula
C12H12ClN5OS
SMILES
C/C(=N\NC(=O)CSC1=NC=NN1)/C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClN5OS/c1-8(9-2-4-10(13)5-3-9)16-17-11(19)6-20-12-14-7-15-18-12/h2-5,7H,6H2,1H3,(H,17,19)(H,14,15,18)/b16-8+
InChIKey
FQNNWROFMPGUQY-LZYBPNLTSA-N
Compound name
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.0451 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05238 167.1
[M+Na]+ 332.03432 174.9
[M-H]- 308.03782 170.3
[M+NH4]+ 327.07892 180.3
[M+K]+ 348.00826 169.0
[M+H-H2O]+ 292.04236 158.5
[M+HCOO]- 354.04330 180.0
[M+CH3COO]- 368.05895 203.1
[M+Na-2H]- 330.01977 168.6
[M]+ 309.04455 169.6
[M]- 309.04565 169.6
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.