CID 46899908

3-bromomethyl-2,6-dichloroisonicotinic acid ethyl ester

Structural Information

Molecular Formula
C9H8BrCl2NO2
SMILES
CCOC(=O)C1=CC(=NC(=C1CBr)Cl)Cl
InChI
InChI=1S/C9H8BrCl2NO2/c1-2-15-9(14)5-3-7(11)13-8(12)6(5)4-10/h3H,2,4H2,1H3
InChIKey
BDUOJIQTMXHTOI-UHFFFAOYSA-N
Compound name
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

310.91156 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.91884 154.5
[M+Na]+ 333.90078 159.8
[M+NH4]+ 328.94538 159.0
[M+K]+ 349.87472 158.7
[M-H]- 309.90428 154.2
[M+Na-2H]- 331.88623 157.5
[M]+ 310.91101 154.5
[M]- 310.91211 154.5
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