CID 9842299

4'-hydroxy aceclofenac

Structural Information

Molecular Formula

C₁₆H₁₃Cl₂NO₅

SMILES

C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl

InChI

InChI=1S/C16H13Cl2NO5/c17-11-6-10(20)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(23)24-8-14(21)22/h1-4,6-7,19-20H,5,8H2,(H,21,22)

InChIKey

BTDFYMBLEDMWOK-UHFFFAOYSA-N

Compound name

2-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 369.0171 Da
Monoisotopic Mass: 3.6
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]+	370.024376	175.7
[M+Na]+	392.006318	184.1
[M-H]-	368.009824	179.9
[M+NH4]+	387.050923	188.0
[M+K]+	407.980258	178.4
[M+H-H2O]+	352.014360	170.3
[M+HCOO]-	414.015301	187.6
[M+CH3COO]-	428.030951	211.0
[M+Na-2H]-	389.991766	176.4
[M]+	369.01655142	181.0
[M]-	369.01764858	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe