CID 41960

Ethanone, 2-(4-methyl-1-piperazinyl)-1-(4-(methylsulfonyl)phenyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C14H20N2O3S
SMILES
CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C
InChI
InChI=1S/C14H20N2O3S/c1-15-7-9-16(10-8-15)11-14(17)12-3-5-13(6-4-12)20(2,18)19/h3-6H,7-11H2,1-2H3
InChIKey
CYCUIDZHESIHLO-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.11948 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.126756 167.2
[M+Na]+ 319.108698 173.3
[M-H]- 295.112204 170.6
[M+NH4]+ 314.153303 180.0
[M+K]+ 335.082638 169.6
[M+H-H2O]+ 279.116740 159.1
[M+HCOO]- 341.117681 178.2
[M+CH3COO]- 355.133331 199.5
[M+Na-2H]- 317.094146 167.9
[M]+ 296.11893142 167.1
[M]- 296.12002858 167.1
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.