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]+ 327.10091 172.1
[M+Na]+ 349.08285 176.4
[M-H]- 325.08635 173.7
[M+NH4]+ 344.12745 182.3
[M+K]+ 365.05679 173.1
[M+H-H2O]+ 309.09089 164.1
[M+HCOO]- 371.09183 181.2
[M+CH3COO]- 385.10748 199.6
[M+Na-2H]- 347.06830 172.7
[M]+ 326.09308 171.3
[M]- 326.09418 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.