CID 21136125

Diclofenac isopropyl ester

Structural Information

Molecular Formula

C₁₇H₁₇Cl₂NO₂

SMILES

CC(C)OC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C17H17Cl2NO2/c1-11(2)22-16(21)10-12-6-3-4-9-15(12)20-17-13(18)7-5-8-14(17)19/h3-9,11,20H,10H2,1-2H3

InChIKey

QMHUQACYEOZUBF-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[2-(2,6-dichloroanilino)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 337.06363 Da
Monoisotopic Mass: 5.5
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]+	338.07091	175.0
[M+Na]+	360.05285	183.1
[M-H]-	336.05635	181.1
[M+NH4]+	355.09745	189.9
[M+K]+	376.02679	177.0
[M+H-H2O]+	320.06089	168.8
[M+HCOO]-	382.06183	188.5
[M+CH3COO]-	396.07748	211.5
[M+Na-2H]-	358.03830	176.1
[M]+	337.06308	180.2
[M]-	337.06418	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe