CID 747553

227598-41-6

Structural Information

Molecular Formula

C₁₆H₁₁NO₄

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H11NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)9-10-5-7-11(8-6-10)16(20)21/h1-8H,9H2,(H,20,21)

InChIKey

NIHMCLGGARGAHJ-UHFFFAOYSA-N

Compound name

4-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 49
Patents: 281.06882 Da
Monoisotopic Mass: 1.9
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]+	282.076096	160.8
[M+Na]+	304.058038	170.1
[M-H]-	280.061544	166.6
[M+NH4]+	299.102643	177.4
[M+K]+	320.031978	165.6
[M+H-H2O]+	264.066080	153.6
[M+HCOO]-	326.067021	181.1
[M+CH3COO]-	340.082671	197.6
[M+Na-2H]-	302.043486	163.0
[M]+	281.06827142	162.0
[M]-	281.06936858	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe