CID 6858356

613248-17-2

Structural Information

Molecular Formula
C13H11N5S2
SMILES
CC1=C(SC=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3
InChI
InChI=1S/C13H11N5S2/c1-9-5-7-20-11(9)8-15-18-12(16-17-13(18)19)10-4-2-3-6-14-10/h2-8H,1H3,(H,17,19)/b15-8+
InChIKey
WOMHHGKUEHXHFL-OVCLIPMQSA-N
Compound name
4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

301.0456 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05288 164.6
[M+Na]+ 324.03482 178.8
[M-H]- 300.03832 171.7
[M+NH4]+ 319.07942 179.7
[M+K]+ 340.00876 170.9
[M+H-H2O]+ 284.04286 157.2
[M+HCOO]- 346.04380 180.1
[M+CH3COO]- 360.05945 177.1
[M+Na-2H]- 322.02027 163.8
[M]+ 301.04505 168.7
[M]- 301.04615 168.7
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.