CID 594898

2475-68-5

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(C)(C)C1=CC2=C(C=C1)NC(=O)C2=O

InChI

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

InChIKey

FQRSABMKACVJDD-UHFFFAOYSA-N

Compound name

5-tert-butyl-1H-indole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 203.09464 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]+	204.10192	144.8
[M+Na]+	226.08386	154.6
[M-H]-	202.08736	147.4
[M+NH4]+	221.12846	165.5
[M+K]+	242.05780	150.9
[M+H-H2O]+	186.09190	139.9
[M+HCOO]-	248.09284	164.0
[M+CH3COO]-	262.10849	183.6
[M+Na-2H]-	224.06931	149.4
[M]+	203.09409	144.6
[M]-	203.09519	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe