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]+ 412.034926 185.4
[M+Na]+ 434.016868 192.4
[M-H]- 410.020374 190.5
[M+NH4]+ 429.061473 196.3
[M+K]+ 449.990808 187.8
[M+H-H2O]+ 394.024910 179.2
[M+HCOO]- 456.025851 197.7
[M+CH3COO]- 470.041501 219.4
[M+Na-2H]- 432.002316 185.4
[M]+ 411.02710142 193.0
[M]- 411.02819858 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.