CID 11971498

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

Structural Information

Molecular Formula
C7H6N4S
SMILES
C1=CC=NC(=C1)SC2=NC=NN2
InChI
InChI=1S/C7H6N4S/c1-2-4-8-6(3-1)12-7-9-5-10-11-7/h1-5H,(H,9,10,11)
InChIKey
RBQUXCVQQFXMAA-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.03131 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03859 133.2
[M+Na]+ 201.02053 143.6
[M-H]- 177.02403 134.0
[M+NH4]+ 196.06513 149.6
[M+K]+ 216.99447 139.4
[M+H-H2O]+ 161.02857 125.1
[M+HCOO]- 223.02951 149.2
[M+CH3COO]- 237.04516 145.8
[M+Na-2H]- 199.00598 138.2
[M]+ 178.03076 133.2
[M]- 178.03186 133.2
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.