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 141.5
[M+Na]+ 259.97938 153.9
[M-H]- 235.98288 146.0
[M+NH4]+ 255.02398 160.1
[M+K]+ 275.95332 141.9
[M+H-H2O]+ 219.98742 140.1
[M+HCOO]- 281.98836 160.8
[M+CH3COO]- 296.00401 155.9
[M+Na-2H]- 257.96483 149.6
[M]+ 236.98961 158.6
[M]- 236.99071 158.6
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

No patent data available for this compound.