CID 289294

35330-57-5

Structural Information

Molecular Formula
C4H7BrO3S
SMILES
C1C(C(CS1(=O)=O)Br)O
InChI
InChI=1S/C4H7BrO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2
InChIKey
JUROXLRSVVHUOG-UHFFFAOYSA-N
Compound name
4-bromo-1,1-dioxothiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

213.92993 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.93721 125.9
[M+Na]+ 236.91915 139.6
[M-H]- 212.92265 131.8
[M+NH4]+ 231.96375 151.9
[M+K]+ 252.89309 128.8
[M+H-H2O]+ 196.92719 128.7
[M+HCOO]- 258.92813 142.1
[M+CH3COO]- 272.94378 175.7
[M+Na-2H]- 234.90460 131.0
[M]+ 213.92938 145.1
[M]- 213.93048 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe