CID 6878760

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

Structural Information

Molecular Formula
C16H13N5O3S
SMILES
COC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H13N5O3S/c1-24-13-7-4-6-11(9-13)15-18-19-16(25)20(15)17-10-12-5-2-3-8-14(12)21(22)23/h2-10H,1H3,(H,19,25)/b17-10+
InChIKey
UBRAMFNRGSNXJU-LICLKQGHSA-N
Compound name
3-(3-methoxyphenyl)-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

355.0739 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08118 176.5
[M+Na]+ 378.06312 190.7
[M+NH4]+ 373.10772 182.5
[M+K]+ 394.03706 186.4
[M-H]- 354.06662 181.9
[M+Na-2H]- 376.04857 184.9
[M]+ 355.07335 180.2
[M]- 355.07445 180.2
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.