CID 3063992

1-methyl-4-piperidyl di(1-propynyl)glycolate

Structural Information

Molecular Formula
C14H19NO3
SMILES
CC#CC(C#CC)(C(=O)OC1CCN(CC1)C)O
InChI
InChI=1S/C14H19NO3/c1-4-8-14(17,9-5-2)13(16)18-12-6-10-15(3)11-7-12/h12,17H,6-7,10-11H2,1-3H3
InChIKey
PJWQCCFSMZZYBL-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-2-prop-1-ynylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.13649 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 165.0
[M+Na]+ 272.12571 172.6
[M-H]- 248.12921 164.8
[M+NH4]+ 267.17031 174.8
[M+K]+ 288.09965 168.4
[M+H-H2O]+ 232.13375 150.6
[M+HCOO]- 294.13469 168.8
[M+CH3COO]- 308.15034 213.7
[M+Na-2H]- 270.11116 163.9
[M]+ 249.13594 154.8
[M]- 249.13704 154.8
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.