CID 568567

Methyl 5-ethynylpyridine-2-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

161.04768 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe