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]+ 346.99471 162.7
[M+Na]+ 368.97665 173.2
[M-H]- 344.98015 170.7
[M+NH4]+ 364.02125 183.1
[M+K]+ 384.95059 161.6
[M+H-H2O]+ 328.98469 164.1
[M+HCOO]- 390.98563 176.1
[M+CH3COO]- 405.00128 199.5
[M+Na-2H]- 366.96210 163.8
[M]+ 345.98688 182.4
[M]- 345.98798 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.