CID 510872

4-[1-(4-bromophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-4-piperidyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C22H21BrClNO6S
SMILES
C1CN(CCC1(CC2=CC=C(C=C2)Cl)C(=O)CC(=O)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H21BrClNO6S/c23-16-3-7-18(8-4-16)32(30,31)25-11-9-22(10-12-25,20(27)13-19(26)21(28)29)14-15-1-5-17(24)6-2-15/h1-8H,9-14H2,(H,28,29)
InChIKey
KEPJMIITAXMHLO-UHFFFAOYSA-N
Compound name
4-[1-(4-bromophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.99615 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.00343 198.0
[M+Na]+ 563.98537 205.5
[M-H]- 539.98887 206.5
[M+NH4]+ 559.02997 207.7
[M+K]+ 579.95931 193.2
[M+H-H2O]+ 523.99341 197.8
[M+HCOO]- 585.99435 200.8
[M+CH3COO]- 600.01000 232.0
[M+Na-2H]- 561.97082 199.7
[M]+ 540.99560 219.4
[M]- 540.99670 219.4
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.