CID 302656

2573-31-1

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

CCOC(=O)CNC1=CC(=CC=C1)Cl

InChI

InChI=1S/C10H12ClNO2/c1-2-14-10(13)7-12-9-5-3-4-8(11)6-9/h3-6,12H,2,7H2,1H3

InChIKey

CDSGZTSPLQPIQD-UHFFFAOYSA-N

Compound name

ethyl 2-(3-chloroanilino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 213.05565 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]+	214.06293	144.1
[M+Na]+	236.04487	152.0
[M-H]-	212.04837	147.8
[M+NH4]+	231.08947	163.6
[M+K]+	252.01881	148.7
[M+H-H2O]+	196.05291	138.9
[M+HCOO]-	258.05385	164.6
[M+CH3COO]-	272.06950	187.4
[M+Na-2H]-	234.03032	149.7
[M]+	213.05510	147.6
[M]-	213.05620	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe