CID 76747

3260-63-7

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC(=O)OC1=CN(C2=CC=CC=C21)C

InChI

InChI=1S/C11H11NO2/c1-8(13)14-11-7-12(2)10-6-4-3-5-9(10)11/h3-7H,1-2H3

InChIKey

QSVQMVRTWNDRDT-UHFFFAOYSA-N

Compound name

(1-methylindol-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 92
Patents: 189.07898 Da
Monoisotopic Mass: 2.0
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]+	190.08626	138.0
[M+Na]+	212.06820	148.9
[M-H]-	188.07170	142.3
[M+NH4]+	207.11280	159.8
[M+K]+	228.04214	146.5
[M+H-H2O]+	172.07624	132.0
[M+HCOO]-	234.07718	162.4
[M+CH3COO]-	248.09283	182.7
[M+Na-2H]-	210.05365	144.2
[M]+	189.07843	142.4
[M]-	189.07953	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe