CID 165897487

Methyl 5-bromo-6-oxo-1-(prop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxylate

Structural Information

Molecular Formula
C10H8BrNO3
SMILES
COC(=O)C1=CN(C(=O)C(=C1)Br)CC#C
InChI
InChI=1S/C10H8BrNO3/c1-3-4-12-6-7(10(14)15-2)5-8(11)9(12)13/h1,5-6H,4H2,2H3
InChIKey
MTHKMSVKZOTBDC-UHFFFAOYSA-N
Compound name
methyl 5-bromo-6-oxo-1-prop-2-ynylpyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.96875 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.976026 141.4
[M+Na]+ 291.957968 156.1
[M-H]- 267.961474 144.1
[M+NH4]+ 287.002573 158.4
[M+K]+ 307.931908 144.8
[M+H-H2O]+ 251.966010 134.7
[M+HCOO]- 313.966951 158.7
[M+CH3COO]- 327.982601 200.0
[M+Na-2H]- 289.943416 146.3
[M]+ 268.96820142 155.7
[M]- 268.96929858 155.7
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

No patent data available for this compound.