CID 53646137

Methyl 3-bromo-2,6-dichlorobenzoate

Structural Information

Molecular Formula
C8H5BrCl2O2
SMILES
COC(=O)C1=C(C=CC(=C1Cl)Br)Cl
InChI
InChI=1S/C8H5BrCl2O2/c1-13-8(12)6-5(10)3-2-4(9)7(6)11/h2-3H,1H3
InChIKey
AJLUIZCRLOMULY-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2,6-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

281.885 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.89228 141.8
[M+Na]+ 304.87422 157.0
[M-H]- 280.87772 148.4
[M+NH4]+ 299.91882 163.5
[M+K]+ 320.84816 143.7
[M+H-H2O]+ 264.88226 144.2
[M+HCOO]- 326.88320 154.7
[M+CH3COO]- 340.89885 193.4
[M+Na-2H]- 302.85967 147.7
[M]+ 281.88445 164.9
[M]- 281.88555 164.9
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