CID 5003607

25629-53-2

Structural Information

Molecular Formula
C4H4BrNOS
SMILES
CC1=C(C(=O)NS1)Br
InChI
InChI=1S/C4H4BrNOS/c1-2-3(5)4(7)6-8-2/h1H3,(H,6,7)
InChIKey
IYBZJJUVXDXTOF-UHFFFAOYSA-N
Compound name
4-bromo-5-methyl-1,2-thiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

192.9197 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.926976 121.5
[M+Na]+ 215.908918 136.8
[M-H]- 191.912424 126.8
[M+NH4]+ 210.953523 145.8
[M+K]+ 231.882858 125.2
[M+H-H2O]+ 175.916960 122.9
[M+HCOO]- 237.917901 138.9
[M+CH3COO]- 251.933551 174.8
[M+Na-2H]- 213.894366 126.6
[M]+ 192.91915142 141.4
[M]- 192.92024858 141.4
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