CID 56506

92956-50-8

Structural Information

Molecular Formula
C18H23NO3
SMILES
CCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C18H23NO3/c1-3-4-12-18(21,15-8-6-5-7-9-15)17(20)22-16-10-13-19(2)14-11-16/h5-9,16,21H,3,10-11,13-14H2,1-2H3
InChIKey
ZPVLLYIPOTZZJE-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-2-phenylhex-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1678 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 175.4
[M+Na]+ 324.15702 181.3
[M-H]- 300.16052 176.0
[M+NH4]+ 319.20162 186.3
[M+K]+ 340.13096 175.6
[M+H-H2O]+ 284.16506 161.4
[M+HCOO]- 346.16600 184.5
[M+CH3COO]- 360.18165 205.4
[M+Na-2H]- 322.14247 175.8
[M]+ 301.16725 166.8
[M]- 301.16835 166.8
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.