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]+ 292.94778 144.2
[M+Na]+ 314.92972 156.5
[M-H]- 290.93322 151.1
[M+NH4]+ 309.97432 164.1
[M+K]+ 330.90366 145.5
[M+H-H2O]+ 274.93776 144.6
[M+HCOO]- 336.93870 160.4
[M+CH3COO]- 350.95435 192.2
[M+Na-2H]- 312.91517 150.3
[M]+ 291.93995 167.5
[M]- 291.94105 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