CID 22117188

2-(bromomethyl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H4BrNO2S
SMILES
C1=C(N=C(S1)CBr)C(=O)O
InChI
InChI=1S/C5H4BrNO2S/c6-1-4-7-3(2-10-4)5(8)9/h2H,1H2,(H,8,9)
InChIKey
MXODEMJYUNKRGY-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

220.91461 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.921886 129.8
[M+Na]+ 243.903828 143.3
[M-H]- 219.907334 134.7
[M+NH4]+ 238.948433 152.5
[M+K]+ 259.877768 132.4
[M+H-H2O]+ 203.911870 130.6
[M+HCOO]- 265.912811 146.2
[M+CH3COO]- 279.928461 179.1
[M+Na-2H]- 241.889276 134.1
[M]+ 220.91406142 150.4
[M]- 220.91515858 150.4
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

patents stripe