CID 517981

Methyl 3-(bromomethyl)benzoate

Structural Information

Molecular Formula
C9H9BrO2
SMILES
COC(=O)C1=CC=CC(=C1)CBr
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3
InChIKey
YUHSMQQNPRLEEJ-UHFFFAOYSA-N
Compound name
methyl 3-(bromomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3863
Patents

227.97859 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.4
[M+Na]+ 250.96781 142.0
[M+NH4]+ 246.01241 143.3
[M+K]+ 266.94175 142.0
[M-H]- 226.97131 138.9
[M+Na-2H]- 248.95326 142.3
[M]+ 227.97804 137.8
[M]- 227.97914 137.8
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