CID 16217425

Methyl (3s)-(+)-3-(1-methylindol-3-yl)butanoate

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

C[C@@H](CC(=O)OC)C1=CN(C2=CC=CC=C21)C

InChI

InChI=1S/C14H17NO2/c1-10(8-14(16)17-3)12-9-15(2)13-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1

InChIKey

QIOUBQLAFUPETC-JTQLQIEISA-N

Compound name

methyl (3S)-3-(1-methylindol-3-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 231.12593 Da
Monoisotopic Mass: 2.4
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]+	232.13321	152.6
[M+Na]+	254.11515	161.8
[M-H]-	230.11865	156.4
[M+NH4]+	249.15975	172.6
[M+K]+	270.08909	159.2
[M+H-H2O]+	214.12319	146.1
[M+HCOO]-	276.12413	174.9
[M+CH3COO]-	290.13978	192.6
[M+Na-2H]-	252.10060	155.9
[M]+	231.12538	157.4
[M]-	231.12648	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe