CID 6860849

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

Structural Information

Molecular Formula
C15H10ClN5O2S
SMILES
C1=CC=C(C(=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H10ClN5O2S/c16-12-6-3-5-10(8-12)14-18-19-15(24)20(14)17-9-11-4-1-2-7-13(11)21(22)23/h1-9H,(H,19,24)/b17-9+
InChIKey
HHLULPCTQXNVNU-RQZCQDPDSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.02438 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03166 179.5
[M+Na]+ 382.01360 188.5
[M-H]- 358.01710 186.3
[M+NH4]+ 377.05820 189.9
[M+K]+ 397.98754 176.3
[M+H-H2O]+ 342.02164 174.5
[M+HCOO]- 404.02258 194.1
[M+CH3COO]- 418.03823 204.7
[M+Na-2H]- 379.99905 183.1
[M]+ 359.02383 180.0
[M]- 359.02493 180.0
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.