CID 3484860

85111-06-4

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CCC(=O)C1=C(NC2=CC=CC=C21)C

InChI

InChI=1S/C12H13NO/c1-3-11(14)12-8(2)13-10-7-5-4-6-9(10)12/h4-7,13H,3H2,1-2H3

InChIKey

WLQTXDOOTSNIRO-UHFFFAOYSA-N

Compound name

1-(2-methyl-1H-indol-3-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 187.09972 Da
Monoisotopic Mass: 2.6
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	139.9
[M+Na]+	210.08894	150.0
[M-H]-	186.09244	142.6
[M+NH4]+	205.13354	161.1
[M+K]+	226.06288	145.9
[M+H-H2O]+	170.09698	134.1
[M+HCOO]-	232.09792	162.3
[M+CH3COO]-	246.11357	181.8
[M+Na-2H]-	208.07439	145.1
[M]+	187.09917	141.5
[M]-	187.10027	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe