CID 3067926

82425-09-0

Structural Information

Molecular Formula
C11H5BrF3NO2S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NSC(=C2Br)C(=O)O
InChI
InChI=1S/C11H5BrF3NO2S/c12-7-8(16-19-9(7)10(17)18)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H,17,18)
InChIKey
ZDWRBPHIVFKMPL-UHFFFAOYSA-N
Compound name
4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

350.91766 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.92494 161.2
[M+Na]+ 373.90688 175.2
[M-H]- 349.91038 165.6
[M+NH4]+ 368.95148 179.0
[M+K]+ 389.88082 162.1
[M+H-H2O]+ 333.91492 159.3
[M+HCOO]- 395.91586 172.8
[M+CH3COO]- 409.93151 201.2
[M+Na-2H]- 371.89233 162.6
[M]+ 350.91711 178.7
[M]- 350.91821 178.7
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