CID 56505

92956-49-5

Structural Information

Molecular Formula
C17H21NO3
SMILES
CN1CCC(CC1)OC(=O)C(CC#C)(C2=CC=CC=C2)O
InChI
InChI=1S/C17H21NO3/c1-3-11-17(20,14-7-5-4-6-8-14)16(19)21-15-9-12-18(2)13-10-15/h1,4-8,15,20H,9-13H2,2H3
InChIKey
PTZDHOQJLABSLT-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-2-phenylpent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.15213 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 170.8
[M+Na]+ 310.14135 176.9
[M-H]- 286.14485 171.5
[M+NH4]+ 305.18595 182.0
[M+K]+ 326.11529 171.4
[M+H-H2O]+ 270.14939 157.0
[M+HCOO]- 332.15033 180.2
[M+CH3COO]- 346.16598 203.9
[M+Na-2H]- 308.12680 171.7
[M]+ 287.15158 162.0
[M]- 287.15268 162.0
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.