CID 38376

39985-88-1

Structural Information

Molecular Formula

C₁₅H₁₃NO₄

SMILES

C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8H,1-4H2,(H,19,20)

InChIKey

DVIKCJFKHIFINX-UHFFFAOYSA-N

Compound name

4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 271.08447 Da
Monoisotopic Mass: 2.0
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]+	272.091746	158.7
[M+Na]+	294.073688	166.5
[M-H]-	270.077194	163.8
[M+NH4]+	289.118293	175.6
[M+K]+	310.047628	162.5
[M+H-H2O]+	254.081730	151.8
[M+HCOO]-	316.082671	176.5
[M+CH3COO]-	330.098321	195.3
[M+Na-2H]-	292.059136	159.5
[M]+	271.08392142	156.7
[M]-	271.08501858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe