CID 58213389

5-ethynyl-2,3-dimethoxypyridine

Structural Information

Molecular Formula
C9H9NO2
SMILES
COC1=C(N=CC(=C1)C#C)OC
InChI
InChI=1S/C9H9NO2/c1-4-7-5-8(11-2)9(12-3)10-6-7/h1,5-6H,2-3H3
InChIKey
PQLMYMBZGKVUDS-UHFFFAOYSA-N
Compound name
5-ethynyl-2,3-dimethoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

163.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 129.6
[M+Na]+ 186.05254 141.0
[M-H]- 162.05604 130.8
[M+NH4]+ 181.09714 147.1
[M+K]+ 202.02648 138.5
[M+H-H2O]+ 146.06058 117.3
[M+HCOO]- 208.06152 147.6
[M+CH3COO]- 222.07717 187.0
[M+Na-2H]- 184.03799 135.6
[M]+ 163.06277 127.2
[M]- 163.06387 127.2
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