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

32
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 137.0
[M+Na]+ 245.96372 149.8
[M-H]- 221.96722 141.7
[M+NH4]+ 241.00832 156.2
[M+K]+ 261.93766 138.1
[M+H-H2O]+ 205.97176 135.8
[M+HCOO]- 267.97270 156.7
[M+CH3COO]- 281.98835 151.9
[M+Na-2H]- 243.94917 145.6
[M]+ 222.97395 153.8
[M]- 222.97505 153.8
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