CID 6879907

5-(3-methylphenyl)-4-((2-thienylmethylene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C14H12N4S2
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=CS3
InChI
InChI=1S/C14H12N4S2/c1-10-4-2-5-11(8-10)13-16-17-14(19)18(13)15-9-12-6-3-7-20-12/h2-9H,1H3,(H,17,19)/b15-9+
InChIKey
MXEAFSNQGLXPDI-OQLLNIDSSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

300.05035 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05763 165.4
[M+Na]+ 323.03957 179.0
[M-H]- 299.04307 173.6
[M+NH4]+ 318.08417 181.8
[M+K]+ 339.01351 171.2
[M+H-H2O]+ 283.04761 158.3
[M+HCOO]- 345.04855 181.8
[M+CH3COO]- 359.06420 178.2
[M+Na-2H]- 321.02502 164.4
[M]+ 300.04980 169.4
[M]- 300.05090 169.4
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.