CID 92042999

4-bromoisoquinoline-8-carboxylic acid

Structural Information

Molecular Formula
C10H6BrNO2
SMILES
C1=CC2=C(C=NC=C2C(=C1)C(=O)O)Br
InChI
InChI=1S/C10H6BrNO2/c11-9-5-12-4-8-6(9)2-1-3-7(8)10(13)14/h1-5H,(H,13,14)
InChIKey
IFSYAWNTGSZGTI-UHFFFAOYSA-N
Compound name
4-bromoisoquinoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.95819 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.96547 143.1
[M+Na]+ 273.94741 155.5
[M-H]- 249.95091 148.1
[M+NH4]+ 268.99201 163.1
[M+K]+ 289.92135 144.1
[M+H-H2O]+ 233.95545 143.1
[M+HCOO]- 295.95639 161.7
[M+CH3COO]- 309.97204 188.3
[M+Na-2H]- 271.93286 151.8
[M]+ 250.95764 161.7
[M]- 250.95874 161.7
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

No patent data available for this compound.