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]+ 321.07643 166.2
[M+Na]+ 343.05837 170.8
[M-H]- 319.06187 169.5
[M+NH4]+ 338.10297 176.6
[M+K]+ 359.03231 162.7
[M+H-H2O]+ 303.06641 161.0
[M+HCOO]- 365.06735 184.6
[M+CH3COO]- 379.08300 200.3
[M+Na-2H]- 341.04382 171.2
[M]+ 320.06860 164.3
[M]- 320.06970 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.