CID 136576397

Methyl 2-amino-5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate

Structural Information

Molecular Formula
C8H6BrF3N2O2
SMILES
COC(=O)C1=CC(=C(N=C1N)C(F)(F)F)Br
InChI
InChI=1S/C8H6BrF3N2O2/c1-16-7(15)3-2-4(9)5(8(10,11)12)14-6(3)13/h2H,1H3,(H2,13,14)
InChIKey
KSIIRVOEOGBOQS-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

297.95648 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.96376 154.3
[M+Na]+ 320.94570 167.3
[M-H]- 296.94920 155.9
[M+NH4]+ 315.99030 171.9
[M+K]+ 336.91964 155.6
[M+H-H2O]+ 280.95374 151.1
[M+HCOO]- 342.95468 170.7
[M+CH3COO]- 356.97033 199.3
[M+Na-2H]- 318.93115 158.6
[M]+ 297.95593 169.5
[M]- 297.95703 169.5
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