CID 86685092

Methyl 2-bromo-4-fluoro-5-methylbenzoate

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
CC1=CC(=C(C=C1F)Br)C(=O)OC
InChI
InChI=1S/C9H8BrFO2/c1-5-3-6(9(12)13-2)7(10)4-8(5)11/h3-4H,1-2H3
InChIKey
KJBQTLTXHHHAFL-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-fluoro-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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

No literature data available for this compound.

Patent stripe

patents stripe