CID 165947573

Methyl 3-bromo-5-[(chlorocarbonyl)oxy]benzoate

Structural Information

Molecular Formula
C9H6BrClO4
SMILES
COC(=O)C1=CC(=CC(=C1)Br)OC(=O)Cl
InChI
InChI=1S/C9H6BrClO4/c1-14-8(12)5-2-6(10)4-7(3-5)15-9(11)13/h2-4H,1H3
InChIKey
TYXFIHAERFFBGB-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-carbonochloridoyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.9138 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.921076 146.3
[M+Na]+ 314.903018 159.5
[M-H]- 290.906524 153.3
[M+NH4]+ 309.947623 166.7
[M+K]+ 330.876958 148.3
[M+H-H2O]+ 274.911060 147.4
[M+HCOO]- 336.912001 163.4
[M+CH3COO]- 350.927651 193.9
[M+Na-2H]- 312.888466 151.8
[M]+ 291.91325142 170.2
[M]- 291.91434858 170.2
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

No patent data available for this compound.