CID 14570117

Methyl 4-bromo-3-methoxybenzoate

Structural Information

Molecular Formula
C9H9BrO3
SMILES
COC1=C(C=CC(=C1)C(=O)OC)Br
InChI
InChI=1S/C9H9BrO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,1-2H3
InChIKey
XLKDKHRGIJWOSN-UHFFFAOYSA-N
Compound name
methyl 4-bromo-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

484
Patents

243.97351 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98079 141.2
[M+Na]+ 266.96273 153.4
[M-H]- 242.96623 148.0
[M+NH4]+ 262.00733 162.7
[M+K]+ 282.93667 143.9
[M+H-H2O]+ 226.97077 141.4
[M+HCOO]- 288.97171 163.1
[M+CH3COO]- 302.98736 189.1
[M+Na-2H]- 264.94818 147.9
[M]+ 243.97296 163.1
[M]- 243.97406 163.1
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