CID 2442129

565198-65-4

Structural Information

Molecular Formula
C16H22N2O5S
SMILES
CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCN(CC2)C(=O)CCC(=O)O
InChI
InChI=1S/C16H22N2O5S/c1-12-3-4-13(2)14(11-12)24(22,23)18-9-7-17(8-10-18)15(19)5-6-16(20)21/h3-4,11H,5-10H2,1-2H3,(H,20,21)
InChIKey
CHVITORSKSQBLL-UHFFFAOYSA-N
Compound name
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12494 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13222 180.0
[M+Na]+ 377.11416 188.8
[M+NH4]+ 372.15876 183.9
[M+K]+ 393.08810 184.1
[M-H]- 353.11766 179.0
[M+Na-2H]- 375.09961 182.5
[M]+ 354.12439 181.0
[M]- 354.12549 181.0
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.