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 194.4
[M+Na]+ 423.15264 199.9
[M-H]- 399.15614 202.1
[M+NH4]+ 418.19724 201.5
[M+K]+ 439.12658 198.7
[M+H-H2O]+ 383.16068 184.6
[M+HCOO]- 445.16162 206.6
[M+CH3COO]- 459.17727 219.8
[M+Na-2H]- 421.13809 193.6
[M]+ 400.16287 196.6
[M]- 400.16397 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.