CID 56500

3-alpha-tropanyl phenyl (1-propynyl)glycolate

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC#CC(C1=CC=CC=C1)(C(=O)OC2CC3CCC(C2)N3C)O
InChI
InChI=1S/C19H23NO3/c1-3-11-19(22,14-7-5-4-6-8-14)18(21)23-17-12-15-9-10-16(13-17)20(15)2/h4-8,15-17,22H,9-10,12-13H2,1-2H3
InChIKey
DNATWQLLXHUDBK-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 176.9
[M+Na]+ 336.15702 186.0
[M+NH4]+ 331.20162 180.4
[M+K]+ 352.13096 178.8
[M-H]- 312.16052 169.4
[M+Na-2H]- 334.14247 176.0
[M]+ 313.16725 175.1
[M]- 313.16835 175.1
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.