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]+ 292.92108 146.3
[M+Na]+ 314.90302 159.5
[M-H]- 290.90652 153.3
[M+NH4]+ 309.94762 166.7
[M+K]+ 330.87696 148.3
[M+H-H2O]+ 274.91106 147.4
[M+HCOO]- 336.91200 163.4
[M+CH3COO]- 350.92765 193.9
[M+Na-2H]- 312.88847 151.8
[M]+ 291.91325 170.2
[M]- 291.91435 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.