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]+ 281.97603 150.0
[M+Na]+ 303.95797 162.5
[M-H]- 279.96147 155.1
[M+NH4]+ 299.00257 168.9
[M+K]+ 319.93191 151.5
[M+H-H2O]+ 263.96601 149.5
[M+HCOO]- 325.96695 168.3
[M+CH3COO]- 339.98260 194.2
[M+Na-2H]- 301.94342 157.5
[M]+ 280.96820 170.6
[M]- 280.96930 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.