CID 477697

110768-27-9

Structural Information

Molecular Formula

C₁₇H₁₃NO₄

SMILES

CC1=C(C(=CC=C1)C)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O

InChI

InChI=1S/C17H13NO4/c1-9-4-3-5-10(2)14(9)18-15(19)12-7-6-11(17(21)22)8-13(12)16(18)20/h3-8H,1-2H3,(H,21,22)

InChIKey

QGMBPHSYAMSDPV-UHFFFAOYSA-N

Compound name

2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 295.08447 Da
Monoisotopic Mass: 2.7
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]+	296.09175	164.7
[M+Na]+	318.07369	175.4
[M-H]-	294.07719	171.1
[M+NH4]+	313.11829	181.4
[M+K]+	334.04763	170.8
[M+H-H2O]+	278.08173	157.9
[M+HCOO]-	340.08267	184.6
[M+CH3COO]-	354.09832	203.2
[M+Na-2H]-	316.05914	165.1
[M]+	295.08392	167.1
[M]-	295.08502	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe