CID 66545178

Methyl 2-bromo-4-fluoro-5-methoxybenzoate

Structural Information

Molecular Formula
C9H8BrFO3
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)Br)F
InChI
InChI=1S/C9H8BrFO3/c1-13-8-3-5(9(12)14-2)6(10)4-7(8)11/h3-4H,1-2H3
InChIKey
KDJBAOOGTMLSCK-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-fluoro-5-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

261.96408 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.97136 144.3
[M+Na]+ 284.95330 157.3
[M-H]- 260.95680 150.1
[M+NH4]+ 279.99790 165.2
[M+K]+ 300.92724 147.3
[M+H-H2O]+ 244.96134 143.6
[M+HCOO]- 306.96228 165.1
[M+CH3COO]- 320.97793 192.7
[M+Na-2H]- 282.93875 149.6
[M]+ 261.96353 165.4
[M]- 261.96463 165.4
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