CID 6859085

613248-23-0

Structural Information

Molecular Formula
C16H15N5OS
SMILES
CCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3
InChI
InChI=1S/C16H15N5OS/c1-2-22-13-8-6-12(7-9-13)11-18-21-15(19-20-16(21)23)14-5-3-4-10-17-14/h3-11H,2H2,1H3,(H,20,23)/b18-11+
InChIKey
AENKDMLHIHXZCD-WOJGMQOQSA-N
Compound name
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-pyridin-2-yl-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10701 174.6
[M+Na]+ 348.08895 185.0
[M-H]- 324.09245 180.1
[M+NH4]+ 343.13355 185.5
[M+K]+ 364.06289 177.4
[M+H-H2O]+ 308.09699 164.4
[M+HCOO]- 370.09793 191.9
[M+CH3COO]- 384.11358 185.2
[M+Na-2H]- 346.07440 176.6
[M]+ 325.09918 177.2
[M]- 325.10028 177.2
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.