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 166.2
[M+Na]+ 321.08794 172.1
[M-H]- 297.09144 168.3
[M+NH4]+ 316.13254 178.1
[M+K]+ 337.06188 168.4
[M+H-H2O]+ 281.09598 158.5
[M+HCOO]- 343.09692 176.2
[M+CH3COO]- 357.11257 196.2
[M+Na-2H]- 319.07339 167.3
[M]+ 298.09817 165.4
[M]- 298.09927 165.4
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.