CID 2446736

89806-32-6

Structural Information

Molecular Formula
C11H9NO3
SMILES
CN1C(=CC2=CC=CC=C2C1=O)C(=O)O
InChI
InChI=1S/C11H9NO3/c1-12-9(11(14)15)6-7-4-2-3-5-8(7)10(12)13/h2-6H,1H3,(H,14,15)
InChIKey
KUTOFSHPQXLKGS-UHFFFAOYSA-N
Compound name
2-methyl-1-oxoisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

203.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 140.4
[M+Na]+ 226.04746 154.7
[M+NH4]+ 221.09206 148.1
[M+K]+ 242.02140 148.9
[M-H]- 202.05096 141.6
[M+Na-2H]- 224.03291 146.6
[M]+ 203.05769 142.7
[M]- 203.05879 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe