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

196
Patents

261.9396 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.94688 143.2
[M+Na]+ 284.92882 156.6
[M-H]- 260.93232 150.0
[M+NH4]+ 279.97342 165.0
[M+K]+ 300.90276 144.5
[M+H-H2O]+ 244.93686 144.5
[M+HCOO]- 306.93780 160.6
[M+CH3COO]- 320.95345 190.7
[M+Na-2H]- 282.91427 149.7
[M]+ 261.93905 165.7
[M]- 261.94015 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