CID 46741266

4-[4-(5-chloro-2-methoxybenzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid

Structural Information

Molecular Formula
C15H19ClN2O6S
SMILES
COC1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCN(CC2)C(=O)CCC(=O)O
InChI
InChI=1S/C15H19ClN2O6S/c1-24-12-3-2-11(16)10-13(12)25(22,23)18-8-6-17(7-9-18)14(19)4-5-15(20)21/h2-3,10H,4-9H2,1H3,(H,20,21)
InChIKey
YWKVOPMVZPSHCN-UHFFFAOYSA-N
Compound name
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.06525 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07253 181.7
[M+Na]+ 413.05447 187.5
[M-H]- 389.05797 184.1
[M+NH4]+ 408.09907 190.7
[M+K]+ 429.02841 183.5
[M+H-H2O]+ 373.06251 174.7
[M+HCOO]- 435.06345 186.2
[M+CH3COO]- 449.07910 211.0
[M+Na-2H]- 411.03992 181.0
[M]+ 390.06470 185.6
[M]- 390.06580 185.6
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.