CID 16206232

1-methyl-4-piperidyl 2-thienyl(1-propynyl)glycolate

Structural Information

Molecular Formula
C15H19NO3S
SMILES
CC#CC(C1=CC=CS1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C15H19NO3S/c1-3-8-15(18,13-5-4-11-20-13)14(17)19-12-6-9-16(2)10-7-12/h4-5,11-12,18H,6-7,9-10H2,1-2H3
InChIKey
OJQNJVKWKDIMJO-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-2-thiophen-2-ylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.10855 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11583 175.8
[M+Na]+ 316.09777 183.3
[M-H]- 292.10127 177.7
[M+NH4]+ 311.14237 189.5
[M+K]+ 332.07171 178.3
[M+H-H2O]+ 276.10581 163.2
[M+HCOO]- 338.10675 182.1
[M+CH3COO]- 352.12240 201.1
[M+Na-2H]- 314.08322 173.0
[M]+ 293.10800 169.6
[M]- 293.10910 169.6
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.