CID 71744219

Methyl 4-bromo-2-fluoro-6-methylbenzoate

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
CC1=CC(=CC(=C1C(=O)OC)F)Br
InChI
InChI=1S/C9H8BrFO2/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4H,1-2H3
InChIKey
CGSQFHPDASRYOX-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-fluoro-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

245.96918 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.976456 141.6
[M+Na]+ 268.958398 154.7
[M-H]- 244.961904 147.4
[M+NH4]+ 264.003003 163.2
[M+K]+ 284.932338 144.3
[M+H-H2O]+ 228.966440 141.2
[M+HCOO]- 290.967381 162.2
[M+CH3COO]- 304.983031 190.8
[M+Na-2H]- 266.943846 146.9
[M]+ 245.96863142 161.3
[M]- 245.96972858 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe