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

3
Patents

178.03131 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.038586 133.2
[M+Na]+ 201.020528 143.6
[M-H]- 177.024034 134.0
[M+NH4]+ 196.065133 149.6
[M+K]+ 216.994468 139.4
[M+H-H2O]+ 161.028570 125.1
[M+HCOO]- 223.029511 149.2
[M+CH3COO]- 237.045161 145.8
[M+Na-2H]- 199.005976 138.2
[M]+ 178.03076142 133.2
[M]- 178.03185858 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

patents stripe