CID 816983

5-bromo-8-nitroisoquinoline

Structural Information

Molecular Formula
C9H5BrN2O2
SMILES
C1=CC(=C2C=CN=CC2=C1[N+](=O)[O-])Br
InChI
InChI=1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-5H
InChIKey
ULGOLOXWHJEZNZ-UHFFFAOYSA-N
Compound name
5-bromo-8-nitroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

318
Patents

251.95345 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.960726 143.4
[M+Na]+ 274.942668 155.3
[M-H]- 250.946174 149.8
[M+NH4]+ 269.987273 163.2
[M+K]+ 290.916608 140.6
[M+H-H2O]+ 234.950710 147.0
[M+HCOO]- 296.951651 165.1
[M+CH3COO]- 310.967301 185.5
[M+Na-2H]- 272.928116 155.0
[M]+ 251.95290142 161.6
[M]- 251.95399858 161.6
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