CID 22329498

1-(3-bromophenyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C8H6BrN3
SMILES
C1=CC(=CC(=C1)Br)N2C=NC=N2
InChI
InChI=1S/C8H6BrN3/c9-7-2-1-3-8(4-7)12-6-10-5-11-12/h1-6H
InChIKey
YJQBLWWHFYAXRA-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

222.9745 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.98178 142.9
[M+Na]+ 245.96372 147.8
[M+NH4]+ 241.00832 147.7
[M+K]+ 261.93766 148.4
[M-H]- 221.96722 143.9
[M+Na-2H]- 243.94917 148.5
[M]+ 222.97395 142.7
[M]- 222.97505 142.7
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