CID 28113

16862-13-8

Structural Information

Molecular Formula
C19H25NO3
SMILES
CC(C)C#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C19H25NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h4-8,15,17,22H,10-11,13-14H2,1-3H3
InChIKey
AOIZTZNZAHUCIJ-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-5-methyl-2-phenylhex-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.190716 179.5
[M+Na]+ 338.172658 184.8
[M-H]- 314.176164 180.0
[M+NH4]+ 333.217263 189.8
[M+K]+ 354.146598 179.4
[M+H-H2O]+ 298.180700 165.6
[M+HCOO]- 360.181641 187.5
[M+CH3COO]- 374.197291 208.8
[M+Na-2H]- 336.158106 178.4
[M]+ 315.18289142 170.7
[M]- 315.18398858 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.