CID 201766

Phenol, 2,6-dimethoxy-4-(4-piperonylpiperazin-1-ylcarbonyl)-, hydrochloride

Structural Information

Molecular Formula
C21H24N2O6
SMILES
COC1=CC(=CC(=C1O)OC)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H24N2O6/c1-26-18-10-15(11-19(27-2)20(18)24)21(25)23-7-5-22(6-8-23)12-14-3-4-16-17(9-14)29-13-28-16/h3-4,9-11,24H,5-8,12-13H2,1-2H3
InChIKey
ZKJDISDBGINUCD-UHFFFAOYSA-N
Compound name
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.16342 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17070 194.7
[M+Na]+ 423.15264 206.8
[M+NH4]+ 418.19724 200.0
[M+K]+ 439.12658 204.1
[M-H]- 399.15614 200.3
[M+Na-2H]- 421.13809 197.7
[M]+ 400.16287 197.8
[M]- 400.16397 197.8
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.