CID 6447007

6-(1,3-benzodioxol-5-ylmethylene)-2-methyl-2-((4-methyl-1-piperazinyl)methyl)cyclohexanone

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CC1(CCC/C(=C\C2=CC3=C(C=C2)OCO3)/C1=O)CN4CCN(CC4)C
InChI
InChI=1S/C21H28N2O3/c1-21(14-23-10-8-22(2)9-11-23)7-3-4-17(20(21)24)12-16-5-6-18-19(13-16)26-15-25-18/h5-6,12-13H,3-4,7-11,14-15H2,1-2H3/b17-12+
InChIKey
UOEZUEWVNFKCMH-SFQUDFHCSA-N
Compound name
(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.21 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21728 188.6
[M+Na]+ 379.19922 193.0
[M-H]- 355.20272 196.1
[M+NH4]+ 374.24382 200.1
[M+K]+ 395.17316 190.1
[M+H-H2O]+ 339.20726 178.6
[M+HCOO]- 401.20820 198.7
[M+CH3COO]- 415.22385 196.8
[M+Na-2H]- 377.18467 187.3
[M]+ 356.20945 183.7
[M]- 356.21055 183.7
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.