CID 3072036

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

Structural Information

Molecular Formula
C9H11NO2
SMILES
C#CCOC(=O)C1=CCCNC1
InChI
InChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h1,4,10H,3,5-7H2
InChIKey
QJDUHWUOMFGRHO-UHFFFAOYSA-N
Compound name
prop-2-ynyl 1,2,3,6-tetrahydropyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.07898 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 135.1
[M+Na]+ 188.06820 142.9
[M-H]- 164.07170 134.0
[M+NH4]+ 183.11280 151.2
[M+K]+ 204.04214 139.4
[M+H-H2O]+ 148.07624 122.8
[M+HCOO]- 210.07718 148.4
[M+CH3COO]- 224.09283 182.6
[M+Na-2H]- 186.05365 138.9
[M]+ 165.07843 126.6
[M]- 165.07953 126.6
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.