CID 45122286

344461-41-2

Structural Information

Molecular Formula
C12H11NO3
SMILES
CC(C(=O)O)N1C=CC2=CC=CC=C2C1=O
InChI
InChI=1S/C12H11NO3/c1-8(12(15)16)13-7-6-9-4-2-3-5-10(9)11(13)14/h2-8H,1H3,(H,15,16)
InChIKey
WVVUGOCPOVLEAI-UHFFFAOYSA-N
Compound name
2-(1-oxoisoquinolin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

217.0739 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 143.9
[M+Na]+ 240.063118 152.7
[M-H]- 216.066624 146.3
[M+NH4]+ 235.107723 161.5
[M+K]+ 256.037058 149.8
[M+H-H2O]+ 200.071160 137.3
[M+HCOO]- 262.072101 163.6
[M+CH3COO]- 276.087751 186.5
[M+Na-2H]- 238.048566 149.7
[M]+ 217.07335142 144.8
[M]- 217.07444858 144.8
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