CID 132327837

2126178-80-9

Structural Information

Molecular Formula
C13H9F5N2O2S
SMILES
CCOC(=O)C1=CN=C(S1)C(C2=NC=C(C=C2)C(F)(F)F)(F)F
InChI
InChI=1S/C13H9F5N2O2S/c1-2-22-10(21)8-6-20-11(23-8)12(14,15)9-4-3-7(5-19-9)13(16,17)18/h3-6H,2H2,1H3
InChIKey
BPLWLHCLUMPICT-UHFFFAOYSA-N
Compound name
ethyl 2-[difluoro-[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0305 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.037776 171.6
[M+Na]+ 375.019718 181.6
[M-H]- 351.023224 170.1
[M+NH4]+ 370.064323 184.3
[M+K]+ 390.993658 176.9
[M+H-H2O]+ 335.027760 160.1
[M+HCOO]- 397.028701 180.7
[M+CH3COO]- 411.044351 207.4
[M+Na-2H]- 373.005166 171.2
[M]+ 352.02995142 170.0
[M]- 352.03104858 170.0
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

No patent data available for this compound.