CID 6447019

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

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]+ 346.201276 183.7
[M+Na]+ 368.183218 187.1
[M-H]- 344.186724 191.7
[M+NH4]+ 363.227823 194.8
[M+K]+ 384.157158 185.8
[M+H-H2O]+ 328.191260 175.4
[M+HCOO]- 390.192201 193.0
[M+CH3COO]- 404.207851 192.1
[M+Na-2H]- 366.168666 184.3
[M]+ 345.19345142 178.7
[M]- 345.19454858 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.