CID 4741931

1171325-50-0

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)O
InChI
InChI=1S/C13H18N2O4S/c1-11-2-4-12(5-3-11)20(18,19)15-8-6-14(7-9-15)10-13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
InChIKey
RFUTVXMTLMLEER-UHFFFAOYSA-N
Compound name
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09872 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 165.9
[M+Na]+ 321.08794 175.8
[M+NH4]+ 316.13254 171.3
[M+K]+ 337.06188 170.1
[M-H]- 297.09144 165.9
[M+Na-2H]- 319.07339 170.1
[M]+ 298.09817 167.5
[M]- 298.09927 167.5
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.