CID 290728

3783-77-5

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC(=O)CCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H11NO3/c1-8(14)6-7-13-11(15)9-4-2-3-5-10(9)12(13)16/h2-5H,6-7H2,1H3

InChIKey

ONTXCMXICQNNNO-UHFFFAOYSA-N

Compound name

2-(3-oxobutyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 164
Patents: 217.0739 Da
Monoisotopic Mass: 1.1
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]+	218.081176	145.0
[M+Na]+	240.063118	154.6
[M-H]-	216.066624	148.7
[M+NH4]+	235.107723	165.4
[M+K]+	256.037058	151.7
[M+H-H2O]+	200.071160	139.0
[M+HCOO]-	262.072101	166.7
[M+CH3COO]-	276.087751	188.6
[M+Na-2H]-	238.048566	148.2
[M]+	217.07335142	147.4
[M]-	217.07444858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe