CID 6934205

298700-67-1

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

C[C@H](C(=O)O)N1CC2=CC=CC=C2C1=O

InChI

InChI=1S/C11H11NO3/c1-7(11(14)15)12-6-8-4-2-3-5-9(8)10(12)13/h2-5,7H,6H2,1H3,(H,14,15)/t7-/m1/s1

InChIKey

XBPWPQBDGZFHQI-SSDOTTSWSA-N

Compound name

(2R)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 205.0739 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	206.08118	143.0
[M+Na]+	228.06312	151.1
[M-H]-	204.06662	145.1
[M+NH4]+	223.10772	162.8
[M+K]+	244.03706	148.7
[M+H-H2O]+	188.07116	137.2
[M+HCOO]-	250.07210	162.3
[M+CH3COO]-	264.08775	183.6
[M+Na-2H]-	226.04857	145.6
[M]+	205.07335	142.8
[M]-	205.07445	142.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.