CID 59705122

1-(4-bromo-1,2-thiazol-3-yl)ethan-1-one

Structural Information

Molecular Formula
C5H4BrNOS
SMILES
CC(=O)C1=NSC=C1Br
InChI
InChI=1S/C5H4BrNOS/c1-3(8)5-4(6)2-9-7-5/h2H,1H3
InChIKey
BDPCPUNPWRFOPK-UHFFFAOYSA-N
Compound name
1-(4-bromo-1,2-thiazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

204.9197 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.926976 126.0
[M+Na]+ 227.908918 140.3
[M-H]- 203.912424 132.4
[M+NH4]+ 222.953523 150.2
[M+K]+ 243.882858 129.9
[M+H-H2O]+ 187.916960 127.0
[M+HCOO]- 249.917901 143.7
[M+CH3COO]- 263.933551 179.8
[M+Na-2H]- 225.894366 130.7
[M]+ 204.91915142 147.2
[M]- 204.92024858 147.2
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