CID 40666371

(s)-2-(1-oxoisoindolin-2-yl)butanoic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

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

InChI

InChI=1S/C12H13NO3/c1-2-10(12(15)16)13-7-8-5-3-4-6-9(8)11(13)14/h3-6,10H,2,7H2,1H3,(H,15,16)/t10-/m0/s1

InChIKey

KOISFQPSDTYGKX-JTQLQIEISA-N

Compound name

(2S)-2-(3-oxo-1H-isoindol-2-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 219.08954 Da
Monoisotopic Mass: 1.5
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]+	220.096816	147.7
[M+Na]+	242.078758	155.3
[M-H]-	218.082264	149.6
[M+NH4]+	237.123363	166.9
[M+K]+	258.052698	152.7
[M+H-H2O]+	202.086800	141.7
[M+HCOO]-	264.087741	166.6
[M+CH3COO]-	278.103391	186.6
[M+Na-2H]-	240.064206	149.8
[M]+	219.08899142	147.8
[M]-	219.09008858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe