CID 43167539

112819-26-8

Structural Information

Molecular Formula
C9H7BrO3S
SMILES
C1CS(=O)(=O)C2=C(C1=O)C=C(C=C2)Br
InChI
InChI=1S/C9H7BrO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
InChIKey
ZIDGASJWZBLPDL-UHFFFAOYSA-N
Compound name
6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

273.92993 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.93721 135.4
[M+Na]+ 296.91915 149.5
[M-H]- 272.92265 143.4
[M+NH4]+ 291.96375 159.2
[M+K]+ 312.89309 138.1
[M+H-H2O]+ 256.92719 137.4
[M+HCOO]- 318.92813 151.0
[M+CH3COO]- 332.94378 190.0
[M+Na-2H]- 294.90460 143.5
[M]+ 273.92938 156.3
[M]- 273.93048 156.3
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