CID 510870

4-[1-(3,4-dichlorophenyl)sulfonyl-4-phenyl-4-piperidyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C21H19Cl2NO6S
SMILES
C1CN(CCC1(C2=CC=CC=C2)C(=O)CC(=O)C(=O)O)S(=O)(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H19Cl2NO6S/c22-16-7-6-15(12-17(16)23)31(29,30)24-10-8-21(9-11-24,14-4-2-1-3-5-14)19(26)13-18(25)20(27)28/h1-7,12H,8-11,13H2,(H,27,28)
InChIKey
FXSHXGDGGJFBCA-UHFFFAOYSA-N
Compound name
4-[1-(3,4-dichlorophenyl)sulfonyl-4-phenylpiperidin-4-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.031 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.03828 198.1
[M+Na]+ 506.02022 203.6
[M-H]- 482.02372 204.3
[M+NH4]+ 501.06482 206.5
[M+K]+ 521.99416 198.4
[M+H-H2O]+ 466.02826 192.0
[M+HCOO]- 528.02920 198.0
[M+CH3COO]- 542.04485 226.2
[M+Na-2H]- 504.00567 197.8
[M]+ 483.03045 202.1
[M]- 483.03155 202.1
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.