CID 44183

Nsc263548

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC(=C)C#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C19H23NO3/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/h4-8,17,22H,1,10-11,13-14H2,2-3H3
InChIKey
HNFSQQPBCHYZKE-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

313.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 179.6
[M+Na]+ 336.15702 185.1
[M-H]- 312.16052 180.1
[M+NH4]+ 331.20162 189.8
[M+K]+ 352.13096 179.1
[M+H-H2O]+ 296.16506 165.7
[M+HCOO]- 358.16600 187.7
[M+CH3COO]- 372.18165 208.1
[M+Na-2H]- 334.14247 178.3
[M]+ 313.16725 170.1
[M]- 313.16835 170.1
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.