CID 73555064

Methyl 2-ethynylnicotinate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

161.04768 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 131.5
[M+Na]+ 184.036898 142.2
[M-H]- 160.040404 132.5
[M+NH4]+ 179.081503 148.7
[M+K]+ 200.010838 139.4
[M+H-H2O]+ 144.044940 119.1
[M+HCOO]- 206.045881 148.7
[M+CH3COO]- 220.061531 185.3
[M+Na-2H]- 182.022346 136.9
[M]+ 161.04713142 127.4
[M]- 161.04822858 127.4
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