CID 51345776

4-bromo-5-phenyl-1h-1,2,3-triazole

Structural Information

Molecular Formula
C8H6BrN3
SMILES
C1=CC=C(C=C1)C2=NNN=C2Br
InChI
InChI=1S/C8H6BrN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKey
JHODODBNOMARQV-UHFFFAOYSA-N
Compound name
4-bromo-5-phenyl-2H-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

222.9745 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.98178 143.9
[M+Na]+ 245.96372 148.3
[M+NH4]+ 241.00832 148.4
[M+K]+ 261.93766 149.2
[M-H]- 221.96722 144.4
[M+Na-2H]- 243.94917 148.9
[M]+ 222.97395 143.5
[M]- 222.97505 143.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe