CID 774369

14463-79-7

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

CC(C)(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H11NO4/c1-12(2,11(16)17)13-9(14)7-5-3-4-6-8(7)10(13)15/h3-6H,1-2H3,(H,16,17)

InChIKey

FPOSIYHINNEBSP-UHFFFAOYSA-N

Compound name

2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 233.0688 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]+	234.076076	148.6
[M+Na]+	256.058018	158.0
[M-H]-	232.061524	151.2
[M+NH4]+	251.102623	167.6
[M+K]+	272.031958	155.4
[M+H-H2O]+	216.066060	143.7
[M+HCOO]-	278.067001	167.4
[M+CH3COO]-	292.082651	188.6
[M+Na-2H]-	254.043466	152.5
[M]+	233.06825142	150.2
[M]-	233.06934858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe