CID 3052567

4',5-dihydroxydiclofenac

Structural Information

Molecular Formula
C14H11Cl2NO4
SMILES
C1=CC(=C(C=C1O)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl
InChI
InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)
InChIKey
DRZFITWJHHNHAD-UHFFFAOYSA-N
Compound name
2-[2-(2,6-dichloro-4-hydroxyanilino)-5-hydroxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

5
Patents

327.0065 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.01378 165.9
[M+Na]+ 349.99572 175.7
[M-H]- 325.99922 169.2
[M+NH4]+ 345.04032 179.6
[M+K]+ 365.96966 169.0
[M+H-H2O]+ 310.00376 161.4
[M+HCOO]- 372.00470 177.4
[M+CH3COO]- 386.02035 202.5
[M+Na-2H]- 347.98117 167.3
[M]+ 327.00595 168.9
[M]- 327.00705 168.9
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