CID 2051954

736146-17-1

Structural Information

Molecular Formula
C15H20N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CCC(=O)O
InChI
InChI=1S/C15H20N2O5S/c1-12-2-4-13(5-3-12)23(21,22)17-10-8-16(9-11-17)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
InChIKey
BEKZSJOPYQGNLS-UHFFFAOYSA-N
Compound name
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.10928 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11656 176.1
[M+Na]+ 363.09850 180.8
[M-H]- 339.10200 177.9
[M+NH4]+ 358.14310 185.9
[M+K]+ 379.07244 177.3
[M+H-H2O]+ 323.10654 168.1
[M+HCOO]- 385.10748 184.8
[M+CH3COO]- 399.12313 203.9
[M+Na-2H]- 361.08395 175.6
[M]+ 340.10873 176.0
[M]- 340.10983 176.0
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.