CID 244345

2-isobutyryl-isoindole-1,3-dione

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC(C)C(=O)N1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H11NO3/c1-7(2)10(14)13-11(15)8-5-3-4-6-9(8)12(13)16/h3-7H,1-2H3

InChIKey

IVIHOQMJEBQALJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 217.0739 Da
Monoisotopic Mass: 2.1
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	154.5
[M-H]-	216.066624	148.9
[M+NH4]+	235.107723	165.4
[M+K]+	256.037058	152.1
[M+H-H2O]+	200.071160	139.3
[M+HCOO]-	262.072101	165.8
[M+CH3COO]-	276.087751	188.9
[M+Na-2H]-	238.048566	147.1
[M]+	217.07335142	146.7
[M]-	217.07444858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe