CID 99615207

Methyl 2-amino-5-bromo-3,6-difluorobenzoate

Structural Information

Molecular Formula
C8H6BrF2NO2
SMILES
COC(=O)C1=C(C(=CC(=C1F)Br)F)N
InChI
InChI=1S/C8H6BrF2NO2/c1-14-8(13)5-6(11)3(9)2-4(10)7(5)12/h2H,12H2,1H3
InChIKey
QUTQGKPOWZUBEG-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-bromo-3,6-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.955 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.96228 145.9
[M+Na]+ 287.94422 159.2
[M-H]- 263.94772 150.1
[M+NH4]+ 282.98882 166.1
[M+K]+ 303.91816 147.7
[M+H-H2O]+ 247.95226 143.8
[M+HCOO]- 309.95320 165.9
[M+CH3COO]- 323.96885 195.7
[M+Na-2H]- 285.92967 149.3
[M]+ 264.95445 162.6
[M]- 264.95555 162.6
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.