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]+ 227.00966 149.4
[M+Na]+ 248.99160 156.1
[M+NH4]+ 244.03620 153.6
[M+K]+ 264.96554 152.7
[M-H]- 224.99510 143.8
[M+Na-2H]- 246.97705 150.5
[M]+ 226.00183 148.7
[M]- 226.00293 148.7
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.