CID 58516

101564-60-7

Structural Information

Molecular Formula
C16H25NO3
SMILES
CC(C)C(C#CC(=C)C)(C(=O)OC1CCN(CC1)C)O
InChI
InChI=1S/C16H25NO3/c1-12(2)6-9-16(19,13(3)4)15(18)20-14-7-10-17(5)11-8-14/h13-14,19H,1,7-8,10-11H2,2-5H3
InChIKey
CFZMIFMEOHIJET-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-5-methyl-2-propan-2-ylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.18344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.19072 168.5
[M+Na]+ 302.17266 173.6
[M-H]- 278.17616 167.0
[M+NH4]+ 297.21726 180.7
[M+K]+ 318.14660 170.4
[M+H-H2O]+ 262.18070 156.4
[M+HCOO]- 324.18164 175.7
[M+CH3COO]- 338.19729 204.7
[M+Na-2H]- 300.15811 166.0
[M]+ 279.18289 160.3
[M]- 279.18399 160.3
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.