CID 6879163

5-(3-ethoxyphenyl)-4-((4-nitrobenzylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H15N5O3S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H15N5O3S/c1-2-25-15-5-3-4-13(10-15)16-19-20-17(26)21(16)18-11-12-6-8-14(9-7-12)22(23)24/h3-11H,2H2,1H3,(H,20,26)/b18-11+
InChIKey
CJHCCDWVNVLAGH-WOJGMQOQSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.08957 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09685 180.8
[M+Na]+ 392.07879 194.8
[M+NH4]+ 387.12339 186.6
[M+K]+ 408.05273 190.3
[M-H]- 368.08229 186.2
[M+Na-2H]- 390.06424 189.0
[M]+ 369.08902 184.5
[M]- 369.09012 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.