CID 510866

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

Structural Information

Molecular Formula
C21H20ClNO6S
SMILES
C1CN(CCC1(C2=CC=CC=C2)C(=O)CC(=O)C(=O)O)S(=O)(=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H20ClNO6S/c22-16-7-4-8-17(13-16)30(28,29)23-11-9-21(10-12-23,15-5-2-1-3-6-15)19(25)14-18(24)20(26)27/h1-8,13H,9-12,14H2,(H,26,27)
InChIKey
IJZNZIKFRFYVRL-UHFFFAOYSA-N
Compound name
4-[1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-4-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.06998 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.07726 196.7
[M+Na]+ 472.05920 201.1
[M-H]- 448.06270 202.9
[M+NH4]+ 467.10380 205.5
[M+K]+ 488.03314 196.5
[M+H-H2O]+ 432.06724 189.4
[M+HCOO]- 494.06818 201.2
[M+CH3COO]- 508.08383 221.1
[M+Na-2H]- 470.04465 197.1
[M]+ 449.06943 198.8
[M]- 449.07053 198.8
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.