CID 19429197

Methyl 4-bromo-3-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C8H6BrClO4S
SMILES
COC(=O)C1=CC(=C(C=C1)Br)S(=O)(=O)Cl
InChI
InChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3
InChIKey
ZGWQJOHDTZYTQW-UHFFFAOYSA-N
Compound name
methyl 4-bromo-3-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

311.88586 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.893136 142.7
[M+Na]+ 334.875078 157.1
[M-H]- 310.878584 150.4
[M+NH4]+ 329.919683 163.1
[M+K]+ 350.849018 144.6
[M+H-H2O]+ 294.883120 144.6
[M+HCOO]- 356.884061 154.9
[M+CH3COO]- 370.899711 194.1
[M+Na-2H]- 332.860526 148.7
[M]+ 311.88531142 167.8
[M]- 311.88640858 167.8
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