CID 955486

57642-07-6

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CC(C)C(=O)C1=CNC2=CC=CC=C21

InChI

InChI=1S/C12H13NO/c1-8(2)12(14)10-7-13-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3

InChIKey

LPQKIWOJXOTFMA-UHFFFAOYSA-N

Compound name

1-(1H-indol-3-yl)-2-methylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 187.09972 Da
Monoisotopic Mass: 3.1
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]+	188.10700	140.4
[M+Na]+	210.08894	153.1
[M+NH4]+	205.13354	149.0
[M+K]+	226.06288	148.7
[M-H]-	186.09244	141.7
[M+Na-2H]-	208.07439	146.3
[M]+	187.09917	142.5
[M]-	187.10027	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe