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

88
Patents

225.00714 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01442 141.1
[M+Na]+ 247.99636 150.9
[M-H]- 223.99986 140.2
[M+NH4]+ 243.04096 160.5
[M+K]+ 263.97030 148.9
[M+H-H2O]+ 208.00440 133.0
[M+HCOO]- 270.00534 155.5
[M+CH3COO]- 284.02099 184.1
[M+Na-2H]- 245.98181 141.9
[M]+ 225.00659 141.6
[M]- 225.00769 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