CID 56507

92956-51-9

Structural Information

Molecular Formula
C19H25NO3
SMILES
CCCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C19H25NO3/c1-3-4-8-13-19(22,16-9-6-5-7-10-16)18(21)23-17-11-14-20(2)15-12-17/h5-7,9-10,17,22H,3-4,11-12,14-15H2,1-2H3
InChIKey
ZUVANWJSGPBCGV-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-2-phenylhept-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 179.2
[M+Na]+ 338.17266 184.7
[M-H]- 314.17616 179.6
[M+NH4]+ 333.21726 189.6
[M+K]+ 354.14660 178.8
[M+H-H2O]+ 298.18070 165.1
[M+HCOO]- 360.18164 188.0
[M+CH3COO]- 374.19729 208.0
[M+Na-2H]- 336.15811 179.1
[M]+ 315.18289 171.0
[M]- 315.18399 171.0
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.