CID 56499

92956-06-4

Structural Information

Molecular Formula
C18H23NO3
SMILES
CC#CC(C1=CC=CC=C1)(C(=O)OCC2CCN(CC2)C)O
InChI
InChI=1S/C18H23NO3/c1-3-11-18(21,16-7-5-4-6-8-16)17(20)22-14-15-9-12-19(2)13-10-15/h4-8,15,21H,9-10,12-14H2,1-2H3
InChIKey
ZWYPBWBLWYUTLL-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl)methyl 2-hydroxy-2-phenylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1678 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.175076 175.0
[M+Na]+ 324.157018 180.8
[M-H]- 300.160524 175.5
[M+NH4]+ 319.201623 185.8
[M+K]+ 340.130958 175.1
[M+H-H2O]+ 284.165060 161.0
[M+HCOO]- 346.166001 184.1
[M+CH3COO]- 360.181651 206.0
[M+Na-2H]- 322.142466 175.4
[M]+ 301.16725142 166.5
[M]- 301.16834858 166.5
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.