CID 6447019

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

Structural Information

Molecular Formula
C20H27NO4
SMILES
CC1(CCC/C(=C\C2=CC3=C(C=C2)OCO3)/C1O)CN4CCOCC4
InChI
InChI=1S/C20H27NO4/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/h4-5,11-12,19,22H,2-3,6-10,13-14H2,1H3/b16-11+
InChIKey
KHIMBCVYVVXYKZ-LFIBNONCSA-N
Compound name
(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2-(morpholin-4-ylmethyl)cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.194 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.20128 183.7
[M+Na]+ 368.18322 187.1
[M-H]- 344.18672 191.7
[M+NH4]+ 363.22782 194.8
[M+K]+ 384.15716 185.8
[M+H-H2O]+ 328.19126 175.4
[M+HCOO]- 390.19220 193.0
[M+CH3COO]- 404.20785 192.1
[M+Na-2H]- 366.16867 184.3
[M]+ 345.19345 178.7
[M]- 345.19455 178.7
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.