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 140.4
[M+Na]+ 248.99160 150.7
[M-H]- 224.99510 138.3
[M+NH4]+ 244.03620 158.5
[M+K]+ 264.96554 148.8
[M+H-H2O]+ 208.99964 131.8
[M+HCOO]- 271.00058 153.9
[M+CH3COO]- 285.01623 183.9
[M+Na-2H]- 246.97705 141.6
[M]+ 226.00183 141.1
[M]- 226.00293 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.