CID 16637069

4-[4-(4-bromobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Structural Information

Molecular Formula
C14H17BrN2O5S
SMILES
C1CN(CCN1C(=O)CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H17BrN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
InChIKey
SIKBSCDVAXWLKW-UHFFFAOYSA-N
Compound name
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.00415 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.01143 171.0
[M+Na]+ 426.99337 179.2
[M-H]- 402.99687 175.6
[M+NH4]+ 422.03797 182.6
[M+K]+ 442.96731 167.4
[M+H-H2O]+ 387.00141 169.9
[M+HCOO]- 449.00235 178.6
[M+CH3COO]- 463.01800 209.4
[M+Na-2H]- 424.97882 173.3
[M]+ 404.00360 189.4
[M]- 404.00470 189.4
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.