CID 62958831

5-bromo-2-(3-methyl-1h-1,2,4-triazol-5-yl)pyridine

Structural Information

Molecular Formula
C8H7BrN4
SMILES
CC1=NC(=NN1)C2=NC=C(C=C2)Br
InChI
InChI=1S/C8H7BrN4/c1-5-11-8(13-12-5)7-3-2-6(9)4-10-7/h2-4H,1H3,(H,11,12,13)
InChIKey
JXIMENQPNOTKHN-UHFFFAOYSA-N
Compound name
5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.98541 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.992686 140.1
[M+Na]+ 260.974628 153.9
[M-H]- 236.978134 144.0
[M+NH4]+ 256.019233 157.8
[M+K]+ 276.948568 141.9
[M+H-H2O]+ 220.982670 138.5
[M+HCOO]- 282.983611 158.6
[M+CH3COO]- 296.999261 154.7
[M+Na-2H]- 258.960076 148.1
[M]+ 237.98486142 157.8
[M]- 237.98595858 157.8
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.