CID 26986196

Methyl 5-bromo-4-chloro-2-fluorobenzoate

Structural Information

Molecular Formula
C8H5BrClFO2
SMILES
COC(=O)C1=CC(=C(C=C1F)Cl)Br
InChI
InChI=1S/C8H5BrClFO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,1H3
InChIKey
CCCDFCRHGYGKGP-UHFFFAOYSA-N
Compound name
methyl 5-bromo-4-chloro-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

265.91455 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.921826 141.1
[M+Na]+ 288.903768 155.8
[M-H]- 264.907274 147.0
[M+NH4]+ 283.948373 162.9
[M+K]+ 304.877708 143.4
[M+H-H2O]+ 248.911810 141.8
[M+HCOO]- 310.912751 157.8
[M+CH3COO]- 324.928401 191.5
[M+Na-2H]- 286.889216 146.8
[M]+ 265.91400142 162.5
[M]- 265.91509858 162.5
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