CID 161268

19077-78-2

Structural Information

Molecular Formula

C₁₁H₁₀ClNO₂

SMILES

COC(=O)CC1=CNC2=C1C(=CC=C2)Cl

InChI

InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3

InChIKey

SYPGJEURLIGNPE-UHFFFAOYSA-N

Compound name

methyl 2-(4-chloro-1H-indol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 21
Patents: 223.04001 Da
Monoisotopic Mass: 2.5
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]+	224.04729	145.2
[M+Na]+	246.02923	156.4
[M-H]-	222.03273	147.8
[M+NH4]+	241.07383	165.7
[M+K]+	262.00317	151.2
[M+H-H2O]+	206.03727	139.9
[M+HCOO]-	268.03821	163.4
[M+CH3COO]-	282.05386	184.0
[M+Na-2H]-	244.01468	150.4
[M]+	223.03946	149.7
[M]-	223.04056	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe