CID 4962537

75513-35-8

Structural Information

Molecular Formula
C12H11NO4
SMILES
C1C2=CC=CC=C2C(=O)N(C1=O)CCC(=O)O
InChI
InChI=1S/C12H11NO4/c14-10-7-8-3-1-2-4-9(8)12(17)13(10)6-5-11(15)16/h1-4H,5-7H2,(H,15,16)
InChIKey
ORZUYKZVLRIJEB-UHFFFAOYSA-N
Compound name
3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

233.0688 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 147.5
[M+Na]+ 256.05802 155.7
[M-H]- 232.06152 149.4
[M+NH4]+ 251.10262 164.4
[M+K]+ 272.03196 152.6
[M+H-H2O]+ 216.06606 141.0
[M+HCOO]- 278.06700 165.7
[M+CH3COO]- 292.08265 188.9
[M+Na-2H]- 254.04347 151.9
[M]+ 233.06825 147.3
[M]- 233.06935 147.3
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