CID 21779704

Methyl 2-bromo-4-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

269
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

literature stripe

Patent stripe

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