CID 19381639

149353-82-2

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CC(=O)N1CC2=C(C1)C=C(C=C2)C(=O)O

InChI

InChI=1S/C11H11NO3/c1-7(13)12-5-9-3-2-8(11(14)15)4-10(9)6-12/h2-4H,5-6H2,1H3,(H,14,15)

InChIKey

SKOVINHDMRXXAE-UHFFFAOYSA-N

Compound name

2-acetyl-1,3-dihydroisoindole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 205.0739 Da
Monoisotopic Mass: 0.3
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]+	206.08118	143.2
[M+Na]+	228.06312	151.4
[M-H]-	204.06662	145.4
[M+NH4]+	223.10772	163.1
[M+K]+	244.03706	149.0
[M+H-H2O]+	188.07116	137.5
[M+HCOO]-	250.07210	162.5
[M+CH3COO]-	264.08775	182.9
[M+Na-2H]-	226.04857	145.9
[M]+	205.07335	142.9
[M]-	205.07445	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe