CID 85823635

Methyl 3-bromo-5-(carbonochloridoyl)benzoate

Structural Information

Molecular Formula
C9H6BrClO3
SMILES
COC(=O)C1=CC(=CC(=C1)Br)C(=O)Cl
InChI
InChI=1S/C9H6BrClO3/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3
InChIKey
YJSMRYFYECUWEY-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-carbonochloridoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.91888 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.92616 143.9
[M+Na]+ 298.90810 157.2
[M-H]- 274.91160 150.8
[M+NH4]+ 293.95270 164.9
[M+K]+ 314.88204 145.5
[M+H-H2O]+ 258.91614 145.2
[M+HCOO]- 320.91708 160.8
[M+CH3COO]- 334.93273 192.6
[M+Na-2H]- 296.89355 149.4
[M]+ 275.91833 166.5
[M]- 275.91943 166.5
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.