CID 51358462

Methyl 2-(bromomethyl)-5-chlorobenzoate

Structural Information

Molecular Formula
C9H8BrClO2
SMILES
COC(=O)C1=C(C=CC(=C1)Cl)CBr
InChI
InChI=1S/C9H8BrClO2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey
PVGXSSGKABOXTL-UHFFFAOYSA-N
Compound name
methyl 2-(bromomethyl)-5-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

261.9396 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.946876 143.2
[M+Na]+ 284.928818 156.6
[M-H]- 260.932324 150.0
[M+NH4]+ 279.973423 165.0
[M+K]+ 300.902758 144.5
[M+H-H2O]+ 244.936860 144.5
[M+HCOO]- 306.937801 160.6
[M+CH3COO]- 320.953451 190.7
[M+Na-2H]- 282.914266 149.7
[M]+ 261.93905142 165.7
[M]- 261.94014858 165.7
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