CID 22613903

Methyl 3-bromo-5-methylbenzoate

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=CC(=CC(=C1)Br)C(=O)OC
InChI
InChI=1S/C9H9BrO2/c1-6-3-7(9(11)12-2)5-8(10)4-6/h3-5H,1-2H3
InChIKey
OAOZBFUAVJUPED-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

227.97859 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 137.7
[M+Na]+ 250.96781 141.7
[M+NH4]+ 246.01241 142.7
[M+K]+ 266.94175 141.9
[M-H]- 226.97131 138.3
[M+Na-2H]- 248.95326 141.5
[M]+ 227.97804 137.3
[M]- 227.97914 137.3
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