CID 6878538

613249-48-2

Structural Information

Molecular Formula
C16H15N5OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CN=CC=C3
InChI
InChI=1S/C16H15N5OS/c1-2-22-14-7-3-6-13(9-14)15-19-20-16(23)21(15)18-11-12-5-4-8-17-10-12/h3-11H,2H2,1H3,(H,20,23)/b18-11+
InChIKey
QFSZFLYVXGHXSA-WOJGMQOQSA-N
Compound name
3-(3-ethoxyphenyl)-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

325.09973 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10701 174.1
[M+Na]+ 348.08895 188.6
[M+NH4]+ 343.13355 180.6
[M+K]+ 364.06289 180.6
[M-H]- 324.09245 178.3
[M+Na-2H]- 346.07440 183.2
[M]+ 325.09918 177.7
[M]- 325.10028 177.7
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.