CID 672190

329715-35-7

Structural Information

Molecular Formula

C₁₅H₁₃NO₂

SMILES

C1C2=CC=CC=C2CN1C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C15H13NO2/c17-15(18)11-5-7-14(8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-8H,9-10H2,(H,17,18)

InChIKey

YLWWJMYNWJSUNG-UHFFFAOYSA-N

Compound name

4-(1,3-dihydroisoindol-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 239.09464 Da
Monoisotopic Mass: 2.6
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]+	240.10192	152.8
[M+Na]+	262.08386	160.5
[M-H]-	238.08736	157.9
[M+NH4]+	257.12846	170.9
[M+K]+	278.05780	156.0
[M+H-H2O]+	222.09190	145.4
[M+HCOO]-	284.09284	172.8
[M+CH3COO]-	298.10849	164.9
[M+Na-2H]-	260.06931	156.6
[M]+	239.09409	151.3
[M]-	239.09519	151.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.