CID 131279292

3-oxo-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid

Structural Information

Molecular Formula
C10H9NO3
SMILES
C1C2=C(CNC1=O)C(=CC=C2)C(=O)O
InChI
InChI=1S/C10H9NO3/c12-9-4-6-2-1-3-7(10(13)14)8(6)5-11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)
InChIKey
ADOMHPLVMXMMES-UHFFFAOYSA-N
Compound name
3-oxo-2,4-dihydro-1H-isoquinoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.05824 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 137.9
[M+Na]+ 214.04746 145.4
[M-H]- 190.05096 138.3
[M+NH4]+ 209.09206 155.7
[M+K]+ 230.02140 141.9
[M+H-H2O]+ 174.05550 131.9
[M+HCOO]- 236.05644 154.8
[M+CH3COO]- 250.07209 177.7
[M+Na-2H]- 212.03291 143.4
[M]+ 191.05769 134.0
[M]- 191.05879 134.0
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.