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]+ 401.170696 194.4
[M+Na]+ 423.152638 199.9
[M-H]- 399.156144 202.1
[M+NH4]+ 418.197243 201.5
[M+K]+ 439.126578 198.7
[M+H-H2O]+ 383.160680 184.6
[M+HCOO]- 445.161621 206.6
[M+CH3COO]- 459.177271 219.8
[M+Na-2H]- 421.138086 193.6
[M]+ 400.16287142 196.6
[M]- 400.16396858 196.6
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.