CID 11971502

Pyridine, 2-((5-phenyl-1h-1,2,4-triazol-3-yl)thio)-, hydrobromide

Structural Information

Molecular Formula
C13H10N4S
SMILES
C1=CC=C(C=C1)C2=NC(=NN2)SC3=CC=CC=N3
InChI
InChI=1S/C13H10N4S/c1-2-6-10(7-3-1)12-15-13(17-16-12)18-11-8-4-5-9-14-11/h1-9H,(H,15,16,17)
InChIKey
DIGBXWRLFWIWBT-UHFFFAOYSA-N
Compound name
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

254.06262 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06990 153.7
[M+Na]+ 277.05184 163.9
[M-H]- 253.05534 157.6
[M+NH4]+ 272.09644 166.8
[M+K]+ 293.02578 157.1
[M+H-H2O]+ 237.05988 144.4
[M+HCOO]- 299.06082 169.2
[M+CH3COO]- 313.07647 165.1
[M+Na-2H]- 275.03729 157.6
[M]+ 254.06207 153.6
[M]- 254.06317 153.6
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