CID 2442139

560995-22-4

Structural Information

Molecular Formula
C14H17ClN2O5S
SMILES
C1CN(CCN1C(=O)CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H17ClN2O5S/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
NRUGVPOQQGHVOC-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.05466 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.061936 175.6
[M+Na]+ 383.043878 181.3
[M-H]- 359.047384 177.8
[M+NH4]+ 378.088483 185.6
[M+K]+ 399.017818 176.7
[M+H-H2O]+ 343.051920 168.6
[M+HCOO]- 405.052861 180.2
[M+CH3COO]- 419.068511 204.5
[M+Na-2H]- 381.029326 175.5
[M]+ 360.05411142 177.2
[M]- 360.05520858 177.2
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.