CID 6447001

Cyclohexanone, 2-(1,3-benzodioxol-5-ylmethylene)-6-(4-morpholinylmethyl)-

Structural Information

Molecular Formula
C19H23NO4
SMILES
C1CC(C(=O)/C(=C/C2=CC3=C(C=C2)OCO3)/C1)CN4CCOCC4
InChI
InChI=1S/C19H23NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16H,1-3,6-9,12-13H2/b15-10+
InChIKey
WAZAVKPTHRLEBU-XNTDXEJSSA-N
Compound name
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.16272 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.17000 178.1
[M+Na]+ 352.15194 181.6
[M-H]- 328.15544 187.3
[M+NH4]+ 347.19654 188.4
[M+K]+ 368.12588 180.5
[M+H-H2O]+ 312.15998 169.6
[M+HCOO]- 374.16092 189.5
[M+CH3COO]- 388.17657 187.2
[M+Na-2H]- 350.13739 178.5
[M]+ 329.16217 173.5
[M]- 329.16327 173.5
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

patents stripe