CID 78047

1h-indol-3-yl butyrate

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCCC(=O)OC1=CNC2=CC=CC=C21

InChI

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

InChIKey

DPUSLOQBAPOARC-UHFFFAOYSA-N

Compound name

1H-indol-3-yl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1468
Patents: 203.09464 Da
Monoisotopic Mass: 2.8
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	143.9
[M+Na]+	226.08386	156.5
[M+NH4]+	221.12846	152.0
[M+K]+	242.05780	151.7
[M-H]-	202.08736	144.8
[M+Na-2H]-	224.06931	149.7
[M]+	203.09409	145.8
[M]-	203.09519	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe