CID 2387233

78846-77-2

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(C)CN1C2=CC=CC=C2C(=O)C1=O

InChI

InChI=1S/C12H13NO2/c1-8(2)7-13-10-6-4-3-5-9(10)11(14)12(13)15/h3-6,8H,7H2,1-2H3

InChIKey

NZLZSOVOTGYGAY-UHFFFAOYSA-N

Compound name

1-(2-methylpropyl)indole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 203.09464 Da
Monoisotopic Mass: 1.9
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	143.4
[M+Na]+	226.08386	152.9
[M-H]-	202.08736	147.1
[M+NH4]+	221.12846	164.5
[M+K]+	242.05780	150.0
[M+H-H2O]+	186.09190	137.5
[M+HCOO]-	248.09284	164.7
[M+CH3COO]-	262.10849	187.3
[M+Na-2H]-	224.06931	146.5
[M]+	203.09409	145.0
[M]-	203.09519	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe