CID 57753654

1909348-59-9

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC(=O)C1=CC2=C(CNC2)C=C1

InChI

InChI=1S/C10H11NO/c1-7(12)8-2-3-9-5-11-6-10(9)4-8/h2-4,11H,5-6H2,1H3

InChIKey

OHAHTIICBWYMFH-UHFFFAOYSA-N

Compound name

1-(2,3-dihydro-1H-isoindol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 161.08406 Da
Monoisotopic Mass: 0.5
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]+	162.09134	133.8
[M+Na]+	184.07328	141.7
[M-H]-	160.07678	135.7
[M+NH4]+	179.11788	155.5
[M+K]+	200.04722	138.5
[M+H-H2O]+	144.08132	128.1
[M+HCOO]-	206.08226	153.9
[M+CH3COO]-	220.09791	175.2
[M+Na-2H]-	182.05873	138.8
[M]+	161.08351	131.3
[M]-	161.08461	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe