CID 101802985

3-bromo-1,2-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C4H2BrNO2S
SMILES
C1=C(C(=NS1)Br)C(=O)O
InChI
InChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)1-9-6-3/h1H,(H,7,8)
InChIKey
OYMUVNBHIUQXJX-UHFFFAOYSA-N
Compound name
3-bromo-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.89896 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.906236 125.3
[M+Na]+ 229.888178 139.2
[M-H]- 205.891684 130.3
[M+NH4]+ 224.932783 148.6
[M+K]+ 245.862118 128.6
[M+H-H2O]+ 189.896220 126.3
[M+HCOO]- 251.897161 142.0
[M+CH3COO]- 265.912811 176.3
[M+Na-2H]- 227.873626 130.1
[M]+ 206.89841142 145.6
[M]- 206.89950858 145.6
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.