CID 6447006

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

Structural Information

Molecular Formula
C20H25NO4
SMILES
CC1(CCC/C(=C\C2=CC3=C(C=C2)OCO3)/C1=O)CN4CCOCC4
InChI
InChI=1S/C20H25NO4/c1-20(13-21-7-9-23-10-8-21)6-2-3-16(19(20)22)11-15-4-5-17-18(12-15)25-14-24-17/h4-5,11-12H,2-3,6-10,13-14H2,1H3/b16-11+
InChIKey
UKLYXHYYOWPUIH-LFIBNONCSA-N
Compound name
(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2-(morpholin-4-ylmethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.17834 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.185616 182.4
[M+Na]+ 366.167558 186.4
[M-H]- 342.171064 191.7
[M+NH4]+ 361.212163 194.2
[M+K]+ 382.141498 185.5
[M+H-H2O]+ 326.175600 173.8
[M+HCOO]- 388.176541 193.4
[M+CH3COO]- 402.192191 191.5
[M+Na-2H]- 364.153006 183.3
[M]+ 343.17779142 178.4
[M]- 343.17888858 178.4
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.