CID 827789

4490-74-8

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

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

InChI

InChI=1S/C12H13NO3/c1-12(2,7-14)13-10(15)8-5-3-4-6-9(8)11(13)16/h3-6,14H,7H2,1-2H3

InChIKey

BVOZNWIHPNVREJ-UHFFFAOYSA-N

Compound name

2-(1-hydroxy-2-methylpropan-2-yl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 219.08954 Da
Monoisotopic Mass: 1.2
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]+	220.096816	147.6
[M+Na]+	242.078758	157.2
[M-H]-	218.082264	150.1
[M+NH4]+	237.123363	167.4
[M+K]+	258.052698	154.0
[M+H-H2O]+	202.086800	142.5
[M+HCOO]-	264.087741	166.9
[M+CH3COO]-	278.103391	186.4
[M+Na-2H]-	240.064206	152.4
[M]+	219.08899142	149.0
[M]-	219.09008858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe