CID 101056

59430-61-4

Structural Information

Molecular Formula

C₁₇H₁₃NO₄

SMILES

CC(C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O)C(=O)O

InChI

InChI=1S/C17H13NO4/c1-10(17(21)22)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h2-10H,1H3,(H,21,22)

InChIKey

ACRMAHMDLNNSNK-UHFFFAOYSA-N

Compound name

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 295.08447 Da
Monoisotopic Mass: 2.4
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]+	296.091746	165.2
[M+Na]+	318.073688	173.7
[M-H]-	294.077194	170.9
[M+NH4]+	313.118293	181.1
[M+K]+	334.047628	169.6
[M+H-H2O]+	278.081730	158.0
[M+HCOO]-	340.082671	184.2
[M+CH3COO]-	354.098321	201.5
[M+Na-2H]-	316.059136	165.8
[M]+	295.08392142	166.1
[M]-	295.08501858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe