CID 271281

5,8-dibromoisoquinoline

Structural Information

Molecular Formula
C9H5Br2N
SMILES
C1=CC(=C2C=NC=CC2=C1Br)Br
InChI
InChI=1S/C9H5Br2N/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
InChIKey
KNBALCRXZUTMBP-UHFFFAOYSA-N
Compound name
5,8-dibromoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

130
Patents

284.87888 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.88616 134.9
[M+Na]+ 307.86810 147.0
[M-H]- 283.87160 141.8
[M+NH4]+ 302.91270 154.7
[M+K]+ 323.84204 132.1
[M+H-H2O]+ 267.87614 143.7
[M+HCOO]- 329.87708 150.7
[M+CH3COO]- 343.89273 149.9
[M+Na-2H]- 305.85355 145.1
[M]+ 284.87833 169.1
[M]- 284.87943 169.1
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