CID 13282759

2-bromo-4-trifluoromethyl-thiazole-5-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C7H5BrF3NO2S
SMILES
CCOC(=O)C1=C(N=C(S1)Br)C(F)(F)F
InChI
InChI=1S/C7H5BrF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
InChIKey
XPAISTXWPBHIMZ-UHFFFAOYSA-N
Compound name
ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

302.91766 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.92494 148.8
[M+Na]+ 325.90688 163.0
[M-H]- 301.91038 151.3
[M+NH4]+ 320.95148 169.2
[M+K]+ 341.88082 151.6
[M+H-H2O]+ 285.91492 147.1
[M+HCOO]- 347.91586 161.5
[M+CH3COO]- 361.93151 194.9
[M+Na-2H]- 323.89233 150.8
[M]+ 302.91711 168.1
[M]- 302.91821 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe