CID 12678051

3-bromocinnoline

Structural Information

Molecular Formula
C8H5BrN2
SMILES
C1=CC=C2C(=C1)C=C(N=N2)Br
InChI
InChI=1S/C8H5BrN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H
InChIKey
MEYRUXMLXSGXKP-UHFFFAOYSA-N
Compound name
3-bromocinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

207.96361 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.970886 131.8
[M+Na]+ 230.952828 145.1
[M-H]- 206.956334 136.8
[M+NH4]+ 225.997433 153.0
[M+K]+ 246.926768 134.1
[M+H-H2O]+ 190.960870 131.6
[M+HCOO]- 252.961811 151.9
[M+CH3COO]- 266.977461 147.6
[M+Na-2H]- 228.938276 144.2
[M]+ 207.96306142 150.4
[M]- 207.96415858 150.4
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