CID 54594879

1184225-10-2

Structural Information

Molecular Formula
C13H15BrO4S
SMILES
C1CS(=O)(=O)CC1C(CC2=CC(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C13H15BrO4S/c14-11-3-1-2-9(6-11)7-12(13(15)16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,7-8H2,(H,15,16)
InChIKey
JXNFFYMTEVUTMU-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.98743 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.994706 162.7
[M+Na]+ 368.976648 173.2
[M-H]- 344.980154 170.7
[M+NH4]+ 364.021253 183.1
[M+K]+ 384.950588 161.6
[M+H-H2O]+ 328.984690 164.1
[M+HCOO]- 390.985631 176.1
[M+CH3COO]- 405.001281 199.5
[M+Na-2H]- 366.962096 163.8
[M]+ 345.98688142 182.4
[M]- 345.98797858 182.4
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

No patent data available for this compound.