CID 325592

5-(2-bromophenyl)-1,3,4-oxathiazol-2-one

Structural Information

Molecular Formula
C8H4BrNO2S
SMILES
C1=CC=C(C(=C1)C2=NSC(=O)O2)Br
InChI
InChI=1S/C8H4BrNO2S/c9-6-4-2-1-3-5(6)7-10-13-8(11)12-7/h1-4H
InChIKey
QLELHHGCBCBFAF-UHFFFAOYSA-N
Compound name
5-(2-bromophenyl)-1,3,4-oxathiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.9146 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.921876 135.6
[M+Na]+ 279.903818 151.0
[M-H]- 255.907324 145.9
[M+NH4]+ 274.948423 156.8
[M+K]+ 295.877758 140.9
[M+H-H2O]+ 239.911860 136.6
[M+HCOO]- 301.912801 154.6
[M+CH3COO]- 315.928451 152.8
[M+Na-2H]- 277.889266 142.3
[M]+ 256.91405142 158.5
[M]- 256.91514858 158.5
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

No patent data available for this compound.