CID 57369464

Diacetic aceclofenac

Structural Information

Molecular Formula
C20H17Cl2NO8
SMILES
C1=CC=C(C(=C1)CC(=O)OCC(=O)OCC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C20H17Cl2NO8/c21-13-5-3-6-14(22)20(13)23-15-7-2-1-4-12(15)8-17(26)30-10-19(28)31-11-18(27)29-9-16(24)25/h1-7,23H,8-11H2,(H,24,25)
InChIKey
ZCCRLKICIDWHKV-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0331 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.04038 195.7
[M+Na]+ 492.02232 201.4
[M-H]- 468.02582 200.7
[M+NH4]+ 487.06692 203.9
[M+K]+ 507.99626 198.1
[M+H-H2O]+ 452.03036 189.2
[M+HCOO]- 514.03130 207.0
[M+CH3COO]- 528.04695 229.1
[M+Na-2H]- 490.00777 194.3
[M]+ 469.03255 205.6
[M]- 469.03365 205.6
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.