CID 648461

3-(1-oxo-2,3-dihydro-1h-isoindol-2-yl)propanoic acid

Structural Information

Molecular Formula
C11H11NO3
SMILES
C1C2=CC=CC=C2C(=O)N1CCC(=O)O
InChI
InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
InChIKey
QMNYVASLMSOSFP-UHFFFAOYSA-N
Compound name
3-(3-oxo-1H-isoindol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

37
Patents

205.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 142.8
[M+Na]+ 228.06312 151.2
[M-H]- 204.06662 144.9
[M+NH4]+ 223.10772 162.7
[M+K]+ 244.03706 148.3
[M+H-H2O]+ 188.07116 136.9
[M+HCOO]- 250.07210 163.2
[M+CH3COO]- 264.08775 182.7
[M+Na-2H]- 226.04857 146.7
[M]+ 205.07335 143.3
[M]- 205.07445 143.3
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