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

89
Patents

291.9405 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.94778 143.1
[M+Na]+ 314.92972 156.1
[M-H]- 290.93322 150.2
[M+NH4]+ 309.97432 163.2
[M+K]+ 330.90366 145.1
[M+H-H2O]+ 274.93776 143.6
[M+HCOO]- 336.93870 159.1
[M+CH3COO]- 350.95435 193.4
[M+Na-2H]- 312.91517 148.5
[M]+ 291.93995 166.6
[M]- 291.94105 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