CID 6879226

478257-64-6

Structural Information

Molecular Formula
C15H13N5OS
SMILES
COC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CN=CC=C3
InChI
InChI=1S/C15H13N5OS/c1-21-13-6-2-5-12(8-13)14-18-19-15(22)20(14)17-10-11-4-3-7-16-9-11/h2-10H,1H3,(H,19,22)/b17-10+
InChIKey
ROGJGZJAVLSMPU-LICLKQGHSA-N
Compound name
3-(3-methoxyphenyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.08408 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09136 169.8
[M+Na]+ 334.07330 184.5
[M+NH4]+ 329.11790 176.5
[M+K]+ 350.04724 176.8
[M-H]- 310.07680 174.0
[M+Na-2H]- 332.05875 179.2
[M]+ 311.08353 173.4
[M]- 311.08463 173.4
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.