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 179.9
[M+Na]+ 377.11416 185.0
[M-H]- 353.11766 181.9
[M+NH4]+ 372.15876 189.5
[M+K]+ 393.08810 181.4
[M+H-H2O]+ 337.12220 172.0
[M+HCOO]- 399.12314 188.3
[M+CH3COO]- 413.13879 208.1
[M+Na-2H]- 375.09961 178.4
[M]+ 354.12439 180.6
[M]- 354.12549 180.6
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.