CID 132398694

7-bromo-1-methoxyisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C11H8BrNO3
SMILES
COC1=C2C=C(C=CC2=CC(=N1)C(=O)O)Br
InChI
InChI=1S/C11H8BrNO3/c1-16-10-8-5-7(12)3-2-6(8)4-9(13-10)11(14)15/h2-5H,1H3,(H,14,15)
InChIKey
IDOFCDSQQOUDPN-UHFFFAOYSA-N
Compound name
7-bromo-1-methoxyisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.96875 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.976026 150.0
[M+Na]+ 303.957968 162.5
[M-H]- 279.961474 155.1
[M+NH4]+ 299.002573 168.9
[M+K]+ 319.931908 151.5
[M+H-H2O]+ 263.966010 149.5
[M+HCOO]- 325.966951 168.3
[M+CH3COO]- 339.982601 194.2
[M+Na-2H]- 301.943416 157.5
[M]+ 280.96820142 170.6
[M]- 280.96929858 170.6
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

No patent data available for this compound.