CID 85010

15591-70-5

Structural Information

Molecular Formula

C₁₃H₁₅NO₂

SMILES

COC(=O)CCCC1=CNC2=CC=CC=C21

InChI

InChI=1S/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3

InChIKey

ZEJUFCOACOWDPP-UHFFFAOYSA-N

Compound name

methyl 4-(1H-indol-3-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 217.11028 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]+	218.11756	148.4
[M+Na]+	240.09950	160.8
[M+NH4]+	235.14410	156.4
[M+K]+	256.07344	155.8
[M-H]-	216.10300	149.4
[M+Na-2H]-	238.08495	153.9
[M]+	217.10973	150.3
[M]-	217.11083	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe