CID 46783544

Aceclofenac ethyl ester

Structural Information

Molecular Formula

C₁₈H₁₇Cl₂NO₄

SMILES

CCOC(=O)COC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C18H17Cl2NO4/c1-2-24-17(23)11-25-16(22)10-12-6-3-4-9-15(12)21-18-13(19)7-5-8-14(18)20/h3-9,21H,2,10-11H2,1H3

InChIKey

JDOYJDOPEHMRPB-UHFFFAOYSA-N

Compound name

(2-ethoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 381.05347 Da
Monoisotopic Mass: 5.0
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]+	382.060746	183.6
[M+Na]+	404.042688	191.4
[M-H]-	380.046194	189.8
[M+NH4]+	399.087293	196.7
[M+K]+	420.016628	185.9
[M+H-H2O]+	364.050730	177.0
[M+HCOO]-	426.051671	197.5
[M+CH3COO]-	440.067321	217.1
[M+Na-2H]-	402.028136	184.5
[M]+	381.05292142	191.3
[M]-	381.05401858	191.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe