CID 6444443

4-piperidinone, 3,5-bis(1,3-benzodioxol-5-ylmethylene)-1-methyl-

Structural Information

Molecular Formula
C22H19NO5
SMILES
CN1C/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)/C(=C\C4=CC5=C(C=C4)OCO5)/C1
InChI
InChI=1S/C22H19NO5/c1-23-10-16(6-14-2-4-18-20(8-14)27-12-25-18)22(24)17(11-23)7-15-3-5-19-21(9-15)28-13-26-19/h2-9H,10-13H2,1H3/b16-6-,17-7+
InChIKey
ZZPIUIDYNOMUQX-JTSIYALXSA-N
Compound name
(3Z,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

377.1263 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13358 188.4
[M+Na]+ 400.11552 196.0
[M-H]- 376.11902 200.8
[M+NH4]+ 395.16012 198.7
[M+K]+ 416.08946 194.6
[M+H-H2O]+ 360.12356 182.1
[M+HCOO]- 422.12450 201.4
[M+CH3COO]- 436.14015 198.7
[M+Na-2H]- 398.10097 187.5
[M]+ 377.12575 189.3
[M]- 377.12685 189.3
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.