CID 736520

74270-78-3

Structural Information

Molecular Formula
C14H12N4S
SMILES
C1=CC=C(C=C1)CN2C(=NNC2=S)C3=CC=NC=C3
InChI
InChI=1S/C14H12N4S/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)
InChIKey
CPPAKJNMGGTEHY-UHFFFAOYSA-N
Compound name
4-benzyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

6
Patents

268.07828 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08556 159.0
[M+Na]+ 291.06750 169.9
[M-H]- 267.07100 163.2
[M+NH4]+ 286.11210 171.8
[M+K]+ 307.04144 162.2
[M+H-H2O]+ 251.07554 149.7
[M+HCOO]- 313.07648 174.3
[M+CH3COO]- 327.09213 170.3
[M+Na-2H]- 289.05295 161.5
[M]+ 268.07773 159.0
[M]- 268.07883 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe