CID 2229

3-pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, 2-propynyl ester, hydrochloride

Structural Information

Molecular Formula
C10H13NO2
SMILES
CN1CCC=C(C1)C(=O)OCC#C
InChI
InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3
InChIKey
SPHRJZBOFYIKMC-UHFFFAOYSA-N
Compound name
prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

21
Patents

179.09464 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 136.6
[M+Na]+ 202.083858 145.2
[M-H]- 178.087364 137.0
[M+NH4]+ 197.128463 153.1
[M+K]+ 218.057798 142.4
[M+H-H2O]+ 162.091900 124.2
[M+HCOO]- 224.092841 151.0
[M+CH3COO]- 238.108491 188.7
[M+Na-2H]- 200.069306 139.9
[M]+ 179.09409142 130.5
[M]- 179.09518858 130.5
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

patents stripe