CID 84076176

Methyl 3-bromo-2-chloro-6-fluorobenzoate

Structural Information

Molecular Formula
C8H5BrClFO2
SMILES
COC(=O)C1=C(C=CC(=C1Cl)Br)F
InChI
InChI=1S/C8H5BrClFO2/c1-13-8(12)6-5(11)3-2-4(9)7(6)10/h2-3H,1H3
InChIKey
YMOHTCWUUZHAIV-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2-chloro-6-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

265.91455 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.92183 141.1
[M+Na]+ 288.90377 155.8
[M-H]- 264.90727 147.0
[M+NH4]+ 283.94837 162.9
[M+K]+ 304.87771 143.4
[M+H-H2O]+ 248.91181 141.8
[M+HCOO]- 310.91275 157.8
[M+CH3COO]- 324.92840 191.5
[M+Na-2H]- 286.88922 146.8
[M]+ 265.91400 162.5
[M]- 265.91510 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