CID 72212442

Methyl 3-ethynylisonicotinate

Structural Information

Molecular Formula
C9H7NO2
SMILES
COC(=O)C1=C(C=NC=C1)C#C
InChI
InChI=1S/C9H7NO2/c1-3-7-6-10-5-4-8(7)9(11)12-2/h1,4-6H,2H3
InChIKey
CKORHGOJLIQVRX-UHFFFAOYSA-N
Compound name
methyl 3-ethynylpyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

161.04768 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 132.9
[M+Na]+ 184.03690 145.6
[M+NH4]+ 179.08150 137.1
[M+K]+ 200.01084 137.0
[M-H]- 160.04040 125.9
[M+Na-2H]- 182.02235 136.7
[M]+ 161.04713 131.9
[M]- 161.04823 131.9
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

patents stripe