CID 9557839

478256-47-2

Structural Information

Molecular Formula
C15H13N5OS
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CN=CC=C3
InChI
InChI=1S/C15H13N5OS/c1-21-13-7-3-2-6-12(13)14-18-19-15(22)20(14)17-10-11-5-4-8-16-9-11/h2-10H,1H3,(H,19,22)/b17-10+
InChIKey
HTJYTOYHHRWEJQ-LICLKQGHSA-N
Compound name
3-(2-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 170.5
[M+Na]+ 334.07330 181.4
[M-H]- 310.07680 176.2
[M+NH4]+ 329.11790 182.0
[M+K]+ 350.04724 174.0
[M+H-H2O]+ 294.08134 160.5
[M+HCOO]- 356.08228 188.2
[M+CH3COO]- 370.09793 181.5
[M+Na-2H]- 332.05875 173.0
[M]+ 311.08353 172.8
[M]- 311.08463 172.8
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.