CID 22411065

162651-08-3

Structural Information

Molecular Formula
C6H6BrNO2S
SMILES
CCC1=C(SC(=N1)Br)C(=O)O
InChI
InChI=1S/C6H6BrNO2S/c1-2-3-4(5(9)10)11-6(7)8-3/h2H2,1H3,(H,9,10)
InChIKey
UJAWSAVHFAQCOQ-UHFFFAOYSA-N
Compound name
2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

234.93027 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.937546 133.6
[M+Na]+ 257.919488 147.4
[M-H]- 233.922994 138.6
[M+NH4]+ 252.964093 156.0
[M+K]+ 273.893428 136.2
[M+H-H2O]+ 217.927530 134.4
[M+HCOO]- 279.928471 149.6
[M+CH3COO]- 293.944121 183.0
[M+Na-2H]- 255.904936 136.8
[M]+ 234.92972142 154.9
[M]- 234.93081858 154.9
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