CID 12192163

Methyl 2-bromo-6-fluorobenzoate

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
COC(=O)C1=C(C=CC=C1Br)F
InChI
InChI=1S/C8H6BrFO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
InChIKey
TZQFXIYFLBBLQJ-UHFFFAOYSA-N
Compound name
methyl 2-bromo-6-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

231.95352 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96080 137.9
[M+Na]+ 254.94274 150.6
[M-H]- 230.94624 143.5
[M+NH4]+ 249.98734 159.7
[M+K]+ 270.91668 140.3
[M+H-H2O]+ 214.95078 137.5
[M+HCOO]- 276.95172 158.8
[M+CH3COO]- 290.96737 186.9
[M+Na-2H]- 252.92819 144.4
[M]+ 231.95297 157.0
[M]- 231.95407 157.0
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