CID 9567619

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

Structural Information

Molecular Formula
C12H12N6O3S
SMILES
C/C(=N\NC(=O)CSC1=NC=NN1)/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N6O3S/c1-8(9-2-4-10(5-3-9)18(20)21)15-16-11(19)6-22-12-13-7-14-17-12/h2-5,7H,6H2,1H3,(H,16,19)(H,13,14,17)/b15-8+
InChIKey
ULTSLXXQUDZYHN-OVCLIPMQSA-N
Compound name
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.06915 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.076426 166.2
[M+Na]+ 343.058368 170.8
[M-H]- 319.061874 169.5
[M+NH4]+ 338.102973 176.6
[M+K]+ 359.032308 162.7
[M+H-H2O]+ 303.066410 161.0
[M+HCOO]- 365.067351 184.6
[M+CH3COO]- 379.083001 200.3
[M+Na-2H]- 341.043816 171.2
[M]+ 320.06860142 164.3
[M]- 320.06969858 164.3
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.