CID 129615

3'-hydroxy-4'-methoxydiclofenac

Structural Information

Molecular Formula

C₁₅H₁₃Cl₂NO₄

SMILES

COC1=CC(=C(C(=C1O)Cl)NC2=CC=CC=C2CC(=O)O)Cl

InChI

InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)

InChIKey

YALZBLAHGKGDMB-UHFFFAOYSA-N

Compound name

2-[2-(2,6-dichloro-3-hydroxy-4-methoxyanilino)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 17
Patents: 341.02216 Da
Monoisotopic Mass: 4.1
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]+	342.029436	170.4
[M+Na]+	364.011378	180.2
[M-H]-	340.014884	174.9
[M+NH4]+	359.055983	184.2
[M+K]+	379.985318	174.1
[M+H-H2O]+	324.019420	165.4
[M+HCOO]-	386.020361	183.0
[M+CH3COO]-	400.036011	207.6
[M+Na-2H]-	361.996826	171.8
[M]+	341.02161142	175.6
[M]-	341.02270858	175.6

Literature stripe

literature stripe

Patent stripe

patents stripe