CID 686249

16629-40-6

Structural Information

Molecular Formula
C13H10N4S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=NC=C3
InChI
InChI=1S/C13H10N4S/c18-13-16-15-12(10-6-8-14-9-7-10)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,18)
InChIKey
KPJBNFINSPXEGF-UHFFFAOYSA-N
Compound name
4-phenyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

64
Patents

254.06262 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06990 154.8
[M+Na]+ 277.05184 166.2
[M-H]- 253.05534 159.2
[M+NH4]+ 272.09644 168.2
[M+K]+ 293.02578 158.7
[M+H-H2O]+ 237.05988 145.8
[M+HCOO]- 299.06082 170.4
[M+CH3COO]- 313.07647 166.5
[M+Na-2H]- 275.03729 157.8
[M]+ 254.06207 154.5
[M]- 254.06317 154.5
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