CID 137698745

Ethyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate

Structural Information

Molecular Formula
C6H5F3N2O2S
SMILES
CCOC(=O)C1=NN=C(S1)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O2S/c1-2-13-4(12)3-10-11-5(14-3)6(7,8)9/h2H2,1H3
InChIKey
CUMUJMJWAUMTRU-UHFFFAOYSA-N
Compound name
ethyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.00238 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.009656 140.4
[M+Na]+ 248.991598 150.7
[M-H]- 224.995104 138.3
[M+NH4]+ 244.036203 158.5
[M+K]+ 264.965538 148.8
[M+H-H2O]+ 208.999640 131.8
[M+HCOO]- 271.000581 153.9
[M+CH3COO]- 285.016231 183.9
[M+Na-2H]- 246.977046 141.6
[M]+ 226.00183142 141.1
[M]- 226.00292858 141.1
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.