CID 165897487

En300-39850991

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]+ 269.97603 141.4
[M+Na]+ 291.95797 156.1
[M-H]- 267.96147 144.1
[M+NH4]+ 287.00257 158.4
[M+K]+ 307.93191 144.8
[M+H-H2O]+ 251.96601 134.7
[M+HCOO]- 313.96695 158.7
[M+CH3COO]- 327.98260 200.0
[M+Na-2H]- 289.94342 146.3
[M]+ 268.96820 155.7
[M]- 268.96930 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.