CID 6464322

4-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Structural Information

Molecular Formula
C14H17FN2O5S
SMILES
C1CN(CCN1C(=O)CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H17FN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
InChIKey
RUIMYOLLGYNXLL-UHFFFAOYSA-N
Compound name
4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.08423 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09151 174.3
[M+Na]+ 367.07345 179.4
[M-H]- 343.07695 174.8
[M+NH4]+ 362.11805 183.9
[M+K]+ 383.04739 175.7
[M+H-H2O]+ 327.08149 165.5
[M+HCOO]- 389.08243 182.3
[M+CH3COO]- 403.09808 203.5
[M+Na-2H]- 365.05890 173.7
[M]+ 344.08368 172.8
[M]- 344.08478 172.8
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.