CID 14578677

15379-23-4

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

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

InChI

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

InChIKey

ZBVRCGDUMGTSMC-UHFFFAOYSA-N

Compound name

2-(1,3-dioxoisoindol-2-yl)-2-methylpropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 217.0739 Da
Monoisotopic Mass: 1.4
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]+	218.08118	145.5
[M+Na]+	240.06312	155.8
[M-H]-	216.06662	149.4
[M+NH4]+	235.10772	166.0
[M+K]+	256.03706	152.9
[M+H-H2O]+	200.07116	140.2
[M+HCOO]-	262.07210	166.6
[M+CH3COO]-	276.08775	188.1
[M+Na-2H]-	238.04857	150.8
[M]+	217.07335	148.0
[M]-	217.07445	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe