CID 2052034

565181-85-3

Structural Information

Molecular Formula
C14H18N2O5S
SMILES
C1CN(CCN1C(=O)CCC(=O)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H18N2O5S/c17-13(6-7-14(18)19)15-8-10-16(11-9-15)22(20,21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
InChIKey
XHOUBJHVTQEPLD-UHFFFAOYSA-N
Compound name
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09363 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.100906 172.1
[M+Na]+ 349.082848 176.4
[M-H]- 325.086354 173.7
[M+NH4]+ 344.127453 182.3
[M+K]+ 365.056788 173.1
[M+H-H2O]+ 309.090890 164.1
[M+HCOO]- 371.091831 181.2
[M+CH3COO]- 385.107481 199.6
[M+Na-2H]- 347.068296 172.7
[M]+ 326.09308142 171.3
[M]- 326.09417858 171.3
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.