CID 12359322

4-(4-methoxyphenyl)-5-(pyridin-2-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C14H12N4OS
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=N3
InChI
InChI=1S/C14H12N4OS/c1-19-11-7-5-10(6-8-11)18-13(16-17-14(18)20)12-4-2-3-9-15-12/h2-9H,1H3,(H,17,20)
InChIKey
NFHXPJZEKRYWRH-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

284.07318 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08046 163.0
[M+Na]+ 307.06240 174.5
[M-H]- 283.06590 167.6
[M+NH4]+ 302.10700 175.4
[M+K]+ 323.03634 167.4
[M+H-H2O]+ 267.07044 153.9
[M+HCOO]- 329.07138 178.4
[M+CH3COO]- 343.08703 174.4
[M+Na-2H]- 305.04785 164.8
[M]+ 284.07263 164.8
[M]- 284.07373 164.8
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

patents stripe