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

28
Patents

220.91461 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.92189 129.8
[M+Na]+ 243.90383 143.3
[M-H]- 219.90733 134.7
[M+NH4]+ 238.94843 152.5
[M+K]+ 259.87777 132.4
[M+H-H2O]+ 203.91187 130.6
[M+HCOO]- 265.91281 146.2
[M+CH3COO]- 279.92846 179.1
[M+Na-2H]- 241.88928 134.1
[M]+ 220.91406 150.4
[M]- 220.91516 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