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

248
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 138.5
[M+Na]+ 250.96781 150.8
[M-H]- 226.97131 145.4
[M+NH4]+ 246.01241 160.7
[M+K]+ 266.94175 140.8
[M+H-H2O]+ 210.97585 139.0
[M+HCOO]- 272.97679 160.2
[M+CH3COO]- 286.99244 187.2
[M+Na-2H]- 248.95326 145.2
[M]+ 227.97804 159.1
[M]- 227.97914 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