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

18
Patents

341.02216 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.02944 170.4
[M+Na]+ 364.01138 180.2
[M-H]- 340.01488 174.9
[M+NH4]+ 359.05598 184.2
[M+K]+ 379.98532 174.1
[M+H-H2O]+ 324.01942 165.4
[M+HCOO]- 386.02036 183.0
[M+CH3COO]- 400.03601 207.6
[M+Na-2H]- 361.99683 171.8
[M]+ 341.02161 175.6
[M]- 341.02271 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe