CID 304323

56658-35-6

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C14H15NO3/c1-14(2,3)11(16)8-15-12(17)9-6-4-5-7-10(9)13(15)18/h4-7H,8H2,1-3H3

InChIKey

HAFOAXRAJBJRMB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 9
Patents: 245.1052 Da
Monoisotopic Mass: 2.5
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]+	246.112476	154.6
[M+Na]+	268.094418	163.9
[M-H]-	244.097924	158.4
[M+NH4]+	263.139023	174.1
[M+K]+	284.068358	161.1
[M+H-H2O]+	228.102460	149.2
[M+HCOO]-	290.103401	174.1
[M+CH3COO]-	304.119051	194.3
[M+Na-2H]-	266.079866	157.8
[M]+	245.10465142	157.2
[M]-	245.10574858	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe