CID 12583761

25629-52-1

Structural Information

Molecular Formula
C3H2BrNOS
SMILES
C1=C(C(=O)NS1)Br
InChI
InChI=1S/C3H2BrNOS/c4-2-1-7-5-3(2)6/h1H,(H,5,6)
InChIKey
CTQCUUWILYMEDG-UHFFFAOYSA-N
Compound name
4-bromo-1,2-thiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

178.90405 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.91133 117.6
[M+Na]+ 201.89327 132.5
[M-H]- 177.89677 122.8
[M+NH4]+ 196.93787 142.2
[M+K]+ 217.86721 121.3
[M+H-H2O]+ 161.90131 119.1
[M+HCOO]- 223.90225 135.4
[M+CH3COO]- 237.91790 171.0
[M+Na-2H]- 199.87872 123.9
[M]+ 178.90350 136.9
[M]- 178.90460 136.9
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