CID 15171126

131748-96-4

Structural Information

Molecular Formula
C7H6F3NO2S
SMILES
CCOC(=O)C1=CN=C(S1)C(F)(F)F
InChI
InChI=1S/C7H6F3NO2S/c1-2-13-5(12)4-3-11-6(14-4)7(8,9)10/h3H,2H2,1H3
InChIKey
KQTWGECEHUVSPX-UHFFFAOYSA-N
Compound name
ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

225.00714 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.014416 141.1
[M+Na]+ 247.996358 150.9
[M-H]- 223.999864 140.2
[M+NH4]+ 243.040963 160.5
[M+K]+ 263.970298 148.9
[M+H-H2O]+ 208.004400 133.0
[M+HCOO]- 270.005341 155.5
[M+CH3COO]- 284.020991 184.1
[M+Na-2H]- 245.981806 141.9
[M]+ 225.00659142 141.6
[M]- 225.00768858 141.6
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