CID 208903

Droxypropine

Structural Information

Molecular Formula
C18H27NO3
SMILES
CCC(=O)C1(CCN(CC1)CCOCCO)C2=CC=CC=C2
InChI
InChI=1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
InChIKey
FVYYUBRKVVOOAV-UHFFFAOYSA-N
Compound name
1-[1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidin-4-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

238
Patents

305.1991 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.20638 175.6
[M+Na]+ 328.18832 178.6
[M-H]- 304.19182 177.9
[M+NH4]+ 323.23292 189.8
[M+K]+ 344.16226 175.3
[M+H-H2O]+ 288.19636 167.2
[M+HCOO]- 350.19730 191.3
[M+CH3COO]- 364.21295 201.9
[M+Na-2H]- 326.17377 177.3
[M]+ 305.19855 174.1
[M]- 305.19965 174.1
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