CID 130095257

Methyl 5-bromo-2-(difluoromethyl)pyridine-3-carboxylate

Structural Information

Molecular Formula
C8H6BrF2NO2
SMILES
COC(=O)C1=C(N=CC(=C1)Br)C(F)F
InChI
InChI=1S/C8H6BrF2NO2/c1-14-8(13)5-2-4(9)3-12-6(5)7(10)11/h2-3,7H,1H3
InChIKey
GCOQRWMANCXWMC-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-(difluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.955 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.96228 145.0
[M+Na]+ 287.94422 157.4
[M-H]- 263.94772 148.0
[M+NH4]+ 282.98882 164.1
[M+K]+ 303.91816 147.0
[M+H-H2O]+ 247.95226 142.9
[M+HCOO]- 309.95320 162.8
[M+CH3COO]- 323.96885 192.7
[M+Na-2H]- 285.92967 149.7
[M]+ 264.95445 162.9
[M]- 264.95555 162.9
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.