CID 15217845

3-pyridinecarboxylic acid, 2-bromo-6-(trifluoromethyl)-, methyl ester

Structural Information

Molecular Formula
C8H5BrF3NO2
SMILES
COC(=O)C1=C(N=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C8H5BrF3NO2/c1-15-7(14)4-2-3-5(8(10,11)12)13-6(4)9/h2-3H,1H3
InChIKey
PEEBGPINNABOSD-UHFFFAOYSA-N
Compound name
methyl 2-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

282.9456 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.95288 149.8
[M+Na]+ 305.93482 163.0
[M-H]- 281.93832 151.8
[M+NH4]+ 300.97942 168.5
[M+K]+ 321.90876 152.1
[M+H-H2O]+ 265.94286 147.4
[M+HCOO]- 327.94380 166.1
[M+CH3COO]- 341.95945 194.2
[M+Na-2H]- 303.92027 155.6
[M]+ 282.94505 166.5
[M]- 282.94615 166.5
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