CID 84711952

1596610-42-2

Structural Information

Molecular Formula
C10H6BrNO3
SMILES
C1=CC2=C(C=C1Br)C=C(NC2=O)C(=O)O
InChI
InChI=1S/C10H6BrNO3/c11-6-1-2-7-5(3-6)4-8(10(14)15)12-9(7)13/h1-4H,(H,12,13)(H,14,15)
InChIKey
GZCXMCGREWBFEY-UHFFFAOYSA-N
Compound name
6-bromo-1-oxo-2H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.95312 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.96040 145.0
[M+Na]+ 289.94234 157.8
[M-H]- 265.94584 149.0
[M+NH4]+ 284.98694 163.8
[M+K]+ 305.91628 145.6
[M+H-H2O]+ 249.95038 145.1
[M+HCOO]- 311.95132 162.4
[M+CH3COO]- 325.96697 188.5
[M+Na-2H]- 287.92779 152.6
[M]+ 266.95257 162.9
[M]- 266.95367 162.9
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.