CID 118993516

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

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
CC1=CC(=C(C(=C1)Br)C(=O)OC)F
InChI
InChI=1S/C9H8BrFO2/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4H,1-2H3
InChIKey
HDXDWSSDZMVCKV-UHFFFAOYSA-N
Compound name
methyl 2-bromo-6-fluoro-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.96918 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.97646 141.6
[M+Na]+ 268.95840 154.7
[M-H]- 244.96190 147.4
[M+NH4]+ 264.00300 163.2
[M+K]+ 284.93234 144.3
[M+H-H2O]+ 228.96644 141.2
[M+HCOO]- 290.96738 162.2
[M+CH3COO]- 304.98303 190.8
[M+Na-2H]- 266.94385 146.9
[M]+ 245.96863 161.3
[M]- 245.96973 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

No patent data available for this compound.