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

240
Patents

227.97859 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 138.5
[M+Na]+ 250.967808 150.8
[M-H]- 226.971314 145.4
[M+NH4]+ 246.012413 160.7
[M+K]+ 266.941748 140.8
[M+H-H2O]+ 210.975850 139.0
[M+HCOO]- 272.976791 160.2
[M+CH3COO]- 286.992441 187.2
[M+Na-2H]- 248.953256 145.2
[M]+ 227.97804142 159.1
[M]- 227.97913858 159.1
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