CID 593405

50397-65-4

Structural Information

Molecular Formula
C9H9BrO4S
SMILES
COC(=O)CS(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C9H9BrO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKey
CNEVNTZDQZVZGP-UHFFFAOYSA-N
Compound name
methyl 2-(4-bromophenyl)sulfonylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

291.9405 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.947776 144.2
[M+Na]+ 314.929718 156.5
[M-H]- 290.933224 151.1
[M+NH4]+ 309.974323 164.1
[M+K]+ 330.903658 145.5
[M+H-H2O]+ 274.937760 144.6
[M+HCOO]- 336.938701 160.4
[M+CH3COO]- 350.954351 192.2
[M+Na-2H]- 312.915166 150.3
[M]+ 291.93995142 167.5
[M]- 291.94104858 167.5
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

patents stripe