CID 3166

Drofenine

Structural Information

Molecular Formula
C20H31NO2
SMILES
CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2
InChI
InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3
InChIKey
AGJBLWCLQCKRJP-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

761
Patents

317.23547 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.24275 181.1
[M+Na]+ 340.22469 190.3
[M+NH4]+ 335.26929 188.6
[M+K]+ 356.19863 183.3
[M-H]- 316.22819 185.3
[M+Na-2H]- 338.21014 186.7
[M]+ 317.23492 183.4
[M]- 317.23602 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe