CID 6447006

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

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]+ 344.18562 182.4
[M+Na]+ 366.16756 186.4
[M-H]- 342.17106 191.7
[M+NH4]+ 361.21216 194.2
[M+K]+ 382.14150 185.5
[M+H-H2O]+ 326.17560 173.8
[M+HCOO]- 388.17654 193.4
[M+CH3COO]- 402.19219 191.5
[M+Na-2H]- 364.15301 183.3
[M]+ 343.17779 178.4
[M]- 343.17889 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.