CID 641185

2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetic acid

Structural Information

Molecular Formula
C11H9NO3
SMILES
C1=CC=C2C(=C1)C=CN(C2=O)CC(=O)O
InChI
InChI=1S/C11H9NO3/c13-10(14)7-12-6-5-8-3-1-2-4-9(8)11(12)15/h1-6H,7H2,(H,13,14)
InChIKey
SMAQTXRPPCAWTK-UHFFFAOYSA-N
Compound name
2-(1-oxoisoquinolin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

203.05824 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.065516 139.4
[M+Na]+ 226.047458 148.9
[M-H]- 202.050964 141.8
[M+NH4]+ 221.092063 157.6
[M+K]+ 242.021398 145.6
[M+H-H2O]+ 186.055500 132.8
[M+HCOO]- 248.056441 160.4
[M+CH3COO]- 262.072091 182.6
[M+Na-2H]- 224.032906 146.8
[M]+ 203.05769142 140.5
[M]- 203.05878858 140.5
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

patents stripe