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]+ 237.997436 141.5
[M+Na]+ 259.979378 153.9
[M-H]- 235.982884 146.0
[M+NH4]+ 255.023983 160.1
[M+K]+ 275.953318 141.9
[M+H-H2O]+ 219.987420 140.1
[M+HCOO]- 281.988361 160.8
[M+CH3COO]- 296.004011 155.9
[M+Na-2H]- 257.964826 149.6
[M]+ 236.98961142 158.6
[M]- 236.99070858 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.