CID 6879194

613249-05-1

Structural Information

Molecular Formula
C14H12N4OS2
SMILES
COC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CS3
InChI
InChI=1S/C14H12N4OS2/c1-19-11-5-2-4-10(8-11)13-16-17-14(20)18(13)15-9-12-6-3-7-21-12/h2-9H,1H3,(H,17,20)/b15-9+
InChIKey
PYAXUTSQMUAQFR-OQLLNIDSSA-N
Compound name
3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.04526 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05254 168.8
[M+Na]+ 339.03448 182.1
[M-H]- 315.03798 177.0
[M+NH4]+ 334.07908 184.5
[M+K]+ 355.00842 174.8
[M+H-H2O]+ 299.04252 161.7
[M+HCOO]- 361.04346 185.5
[M+CH3COO]- 375.05911 181.4
[M+Na-2H]- 337.01993 168.1
[M]+ 316.04471 174.2
[M]- 316.04581 174.2
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.