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 179.2
[M+Na]+ 378.06312 187.3
[M-H]- 354.06662 186.4
[M+NH4]+ 373.10772 188.9
[M+K]+ 394.03706 176.4
[M+H-H2O]+ 338.07116 173.5
[M+HCOO]- 400.07210 198.4
[M+CH3COO]- 414.08775 206.2
[M+Na-2H]- 376.04857 183.5
[M]+ 355.07335 179.4
[M]- 355.07445 179.4
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.