CID 84028214

Methyl 4-bromoisothiazole-3-carboxylate

Structural Information

Molecular Formula
C5H4BrNO2S
SMILES
COC(=O)C1=NSC=C1Br
InChI
InChI=1S/C5H4BrNO2S/c1-9-5(8)4-3(6)2-10-7-4/h2H,1H3
InChIKey
RACIHUUPDWAOGT-UHFFFAOYSA-N
Compound name
methyl 4-bromo-1,2-thiazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.91461 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.92189 130.4
[M+Na]+ 243.90383 132.2
[M+NH4]+ 238.94843 135.1
[M+K]+ 259.87777 133.6
[M-H]- 219.90733 129.5
[M+Na-2H]- 241.88928 132.5
[M]+ 220.91406 129.4
[M]- 220.91516 129.4
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.