CID 3024954

1-((5-chloro-2,4-dimethoxyphenyl)sulfonyl)-4-(2,3-dihydroxypropyl)piperazine

Structural Information

Molecular Formula
C15H23ClN2O6S
SMILES
COC1=CC(=C(C=C1S(=O)(=O)N2CCN(CC2)CC(CO)O)Cl)OC
InChI
InChI=1S/C15H23ClN2O6S/c1-23-13-8-14(24-2)15(7-12(13)16)25(21,22)18-5-3-17(4-6-18)9-11(20)10-19/h7-8,11,19-20H,3-6,9-10H2,1-2H3
InChIKey
CHEPRRGYRNIGBR-UHFFFAOYSA-N
Compound name
3-[4-(5-chloro-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.09653 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10381 183.9
[M+Na]+ 417.08575 189.7
[M-H]- 393.08925 185.0
[M+NH4]+ 412.13035 192.5
[M+K]+ 433.05969 185.6
[M+H-H2O]+ 377.09379 177.1
[M+HCOO]- 439.09473 187.5
[M+CH3COO]- 453.11038 211.3
[M+Na-2H]- 415.07120 183.1
[M]+ 394.09598 188.3
[M]- 394.09708 188.3
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.