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

20
Patents

179.09464 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.10192 140.0
[M+Na]+ 202.08386 150.9
[M+NH4]+ 197.12846 144.0
[M+K]+ 218.05780 142.3
[M-H]- 178.08736 132.7
[M+Na-2H]- 200.06931 141.8
[M]+ 179.09409 138.5
[M]- 179.09519 138.5
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