CID 853607

72934-84-0

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(=O)N1C2=CC=CC=C2C(C1=O)(C)C

InChI

InChI=1S/C12H13NO2/c1-8(14)13-10-7-5-4-6-9(10)12(2,3)11(13)15/h4-7H,1-3H3

InChIKey

WSBBBRWBBKHEFG-UHFFFAOYSA-N

Compound name

1-acetyl-3,3-dimethylindol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 203.09464 Da
Monoisotopic Mass: 1.7
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]+	204.10192	142.2
[M+Na]+	226.08386	152.8
[M-H]-	202.08736	146.3
[M+NH4]+	221.12846	165.5
[M+K]+	242.05780	150.1
[M+H-H2O]+	186.09190	137.1
[M+HCOO]-	248.09284	163.6
[M+CH3COO]-	262.10849	186.2
[M+Na-2H]-	224.06931	146.6
[M]+	203.09409	144.1
[M]-	203.09519	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe