CID 22072833

Methyl 4-(bromomethyl)-2-chlorobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

261.9396 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe