CID 271280

4-bromo-5-nitroisoquinoline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
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

No literature data available for this compound.

Patent stripe

patents stripe