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

5
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 131.5
[M+Na]+ 184.03690 142.2
[M-H]- 160.04040 132.5
[M+NH4]+ 179.08150 148.7
[M+K]+ 200.01084 139.4
[M+H-H2O]+ 144.04494 119.1
[M+HCOO]- 206.04588 148.7
[M+CH3COO]- 220.06153 185.3
[M+Na-2H]- 182.02235 136.9
[M]+ 161.04713 127.4
[M]- 161.04823 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