CID 6880290

478255-13-9

Structural Information

Molecular Formula
C13H9ClN4S2
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C/C3=CC=CS3
InChI
InChI=1S/C13H9ClN4S2/c14-10-4-1-3-9(7-10)12-16-17-13(19)18(12)15-8-11-5-2-6-20-11/h1-8H,(H,17,19)/b15-8+
InChIKey
YPPJXZJAFGPOCV-OVCLIPMQSA-N
Compound name
3-(3-chlorophenyl)-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

319.99573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00301 169.1
[M+Na]+ 342.98495 183.5
[M-H]- 318.98845 177.3
[M+NH4]+ 338.02955 185.4
[M+K]+ 358.95889 174.8
[M+H-H2O]+ 302.99299 162.4
[M+HCOO]- 364.99393 181.1
[M+CH3COO]- 379.00958 181.7
[M+Na-2H]- 340.97040 167.9
[M]+ 319.99518 174.4
[M]- 319.99628 174.4
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.