CID 3044046

1-piperazineethanol, 4-methyl-alpha-(4-(methylsulfonyl)phenyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C14H22N2O3S
SMILES
CN1CCN(CC1)CC(C2=CC=C(C=C2)S(=O)(=O)C)O
InChI
InChI=1S/C14H22N2O3S/c1-15-7-9-16(10-8-15)11-14(17)12-3-5-13(6-4-12)20(2,18)19/h3-6,14,17H,7-11H2,1-2H3
InChIKey
BYFICNFURHSEID-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1351 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.142376 168.3
[M+Na]+ 321.124318 173.7
[M-H]- 297.127824 170.3
[M+NH4]+ 316.168923 180.4
[M+K]+ 337.098258 169.8
[M+H-H2O]+ 281.132360 160.5
[M+HCOO]- 343.133301 177.6
[M+CH3COO]- 357.148951 197.8
[M+Na-2H]- 319.109766 168.7
[M]+ 298.13455142 167.1
[M]- 298.13564858 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.