CID 28113

1-methyl-4-piperidyl phenyl(3-methyl-1-butynyl)glycolate

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]+ 316.19072 179.5
[M+Na]+ 338.17266 184.8
[M-H]- 314.17616 180.0
[M+NH4]+ 333.21726 189.8
[M+K]+ 354.14660 179.4
[M+H-H2O]+ 298.18070 165.6
[M+HCOO]- 360.18164 187.5
[M+CH3COO]- 374.19729 208.8
[M+Na-2H]- 336.15811 178.4
[M]+ 315.18289 170.7
[M]- 315.18399 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.