CID 45792091

2,2,2-trifluoroethyl n-(1,3,4-thiadiazol-2-yl)carbamate

Structural Information

Molecular Formula
C5H4F3N3O2S
SMILES
C1=NN=C(S1)NC(=O)OCC(F)(F)F
InChI
InChI=1S/C5H4F3N3O2S/c6-5(7,8)1-13-4(12)10-3-11-9-2-14-3/h2H,1H2,(H,10,11,12)
InChIKey
CIWFWHVLSORFJS-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl N-(1,3,4-thiadiazol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.99763 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.004906 139.6
[M+Na]+ 249.986848 148.6
[M-H]- 225.990354 137.2
[M+NH4]+ 245.031453 157.0
[M+K]+ 265.960788 146.8
[M+H-H2O]+ 209.994890 130.3
[M+HCOO]- 271.995831 154.4
[M+CH3COO]- 286.011481 183.9
[M+Na-2H]- 247.972296 142.6
[M]+ 226.99708142 138.7
[M]- 226.99817858 138.7
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.