CID 53393139

Methyl 4-bromo-2-(methylsulfonyl)benzoate

Structural Information

Molecular Formula
C9H9BrO4S
SMILES
COC(=O)C1=C(C=C(C=C1)Br)S(=O)(=O)C
InChI
InChI=1S/C9H9BrO4S/c1-14-9(11)7-4-3-6(10)5-8(7)15(2,12)13/h3-5H,1-2H3
InChIKey
OMTWUICAKUOXOV-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-methylsulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

291.9405 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.947776 143.1
[M+Na]+ 314.929718 156.1
[M-H]- 290.933224 150.2
[M+NH4]+ 309.974323 163.2
[M+K]+ 330.903658 145.1
[M+H-H2O]+ 274.937760 143.6
[M+HCOO]- 336.938701 159.1
[M+CH3COO]- 350.954351 193.4
[M+Na-2H]- 312.915166 148.5
[M]+ 291.93995142 166.6
[M]- 291.94104858 166.6
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