CID 12217067

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

222.9745 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.98178 136.1
[M+Na]+ 245.96372 149.4
[M-H]- 221.96722 142.1
[M+NH4]+ 241.00832 156.0
[M+K]+ 261.93766 138.6
[M+H-H2O]+ 205.97176 134.7
[M+HCOO]- 267.97270 157.2
[M+CH3COO]- 281.98835 151.7
[M+Na-2H]- 243.94917 145.2
[M]+ 222.97395 154.7
[M]- 222.97505 154.7
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