CID 3025498

Piperazine, 1-(4-chlorophenyl)-4-(2-((2,3,4-trimethoxyphenyl)sulfonyl)ethyl)-

Structural Information

Molecular Formula
C21H27ClN2O5S
SMILES
COC1=C(C(=C(C=C1)S(=O)(=O)CCN2CCN(CC2)C3=CC=C(C=C3)Cl)OC)OC
InChI
InChI=1S/C21H27ClN2O5S/c1-27-18-8-9-19(21(29-3)20(18)28-2)30(25,26)15-14-23-10-12-24(13-11-23)17-6-4-16(22)5-7-17/h4-9H,10-15H2,1-3H3
InChIKey
ZLSNBVNYDTVTNM-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-[2-(2,3,4-trimethoxyphenyl)sulfonylethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.13293 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14021 204.6
[M+Na]+ 477.12215 211.4
[M-H]- 453.12565 211.2
[M+NH4]+ 472.16675 211.9
[M+K]+ 493.09609 206.2
[M+H-H2O]+ 437.13019 194.8
[M+HCOO]- 499.13113 211.2
[M+CH3COO]- 513.14678 227.6
[M+Na-2H]- 475.10760 203.8
[M]+ 454.13238 211.5
[M]- 454.13348 211.5
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.