CID 71312754

Acetic aceclofenac

Structural Information

Molecular Formula
C18H15Cl2NO6
SMILES
C1=CC=C(C(=C1)CC(=O)OCC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C18H15Cl2NO6/c19-12-5-3-6-13(20)18(12)21-14-7-2-1-4-11(14)8-16(24)27-10-17(25)26-9-15(22)23/h1-7,21H,8-10H2,(H,22,23)
InChIKey
IDMXAVBMWGEQMW-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.02765 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.03493 185.4
[M+Na]+ 434.01687 192.4
[M-H]- 410.02037 190.5
[M+NH4]+ 429.06147 196.3
[M+K]+ 449.99081 187.8
[M+H-H2O]+ 394.02491 179.2
[M+HCOO]- 456.02585 197.7
[M+CH3COO]- 470.04150 219.4
[M+Na-2H]- 432.00232 185.4
[M]+ 411.02710 193.0
[M]- 411.02820 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.