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

21
Patents

217.0739 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 143.9
[M+Na]+ 240.06312 152.7
[M-H]- 216.06662 146.3
[M+NH4]+ 235.10772 161.5
[M+K]+ 256.03706 149.8
[M+H-H2O]+ 200.07116 137.3
[M+HCOO]- 262.07210 163.6
[M+CH3COO]- 276.08775 186.5
[M+Na-2H]- 238.04857 149.7
[M]+ 217.07335 144.8
[M]- 217.07445 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