CID 59117

101914-04-9

Structural Information

Molecular Formula
C16H27NO3
SMILES
CCCCCC(CC#C)(C(=O)OC1(CCNCC1)C)O
InChI
InChI=1S/C16H27NO3/c1-4-6-7-9-16(19,8-5-2)14(18)20-15(3)10-12-17-13-11-15/h2,17,19H,4,6-13H2,1,3H3
InChIKey
CVFSIFYGTFVJEQ-UHFFFAOYSA-N
Compound name
(4-methylpiperidin-4-yl) 2-hydroxy-2-prop-2-ynylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1991 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.20638 170.2
[M+Na]+ 304.18832 175.3
[M-H]- 280.19182 167.3
[M+NH4]+ 299.23292 183.4
[M+K]+ 320.16226 170.6
[M+H-H2O]+ 264.19636 158.6
[M+HCOO]- 326.19730 177.6
[M+CH3COO]- 340.21295 201.3
[M+Na-2H]- 302.17377 171.2
[M]+ 281.19855 162.3
[M]- 281.19965 162.3
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.