CID 82476849

5-((2-bromophenyl)methyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H8BrN3
SMILES
C1=CC=C(C(=C1)CC2=NC=NN2)Br
InChI
InChI=1S/C9H8BrN3/c10-8-4-2-1-3-7(8)5-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey
ODTTYHJKEYZJLK-UHFFFAOYSA-N
Compound name
5-[(2-bromophenyl)methyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.99016 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.99744 148.5
[M+Na]+ 259.97938 152.7
[M+NH4]+ 255.02398 152.8
[M+K]+ 275.95332 153.3
[M-H]- 235.98288 148.9
[M+Na-2H]- 257.96483 153.2
[M]+ 236.98961 148.0
[M]- 236.99071 148.0
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.