CID 63383845

2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C4H2BrF3N2S
SMILES
C(C1=NN=C(S1)Br)C(F)(F)F
InChI
InChI=1S/C4H2BrF3N2S/c5-3-10-9-2(11-3)1-4(6,7)8/h1H2
InChIKey
RDYMXCAGPMNNQH-UHFFFAOYSA-N
Compound name
2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.90742 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.91470 132.6
[M+Na]+ 268.89664 147.9
[M-H]- 244.90014 134.0
[M+NH4]+ 263.94124 154.1
[M+K]+ 284.87058 136.5
[M+H-H2O]+ 228.90468 130.9
[M+HCOO]- 290.90562 145.7
[M+CH3COO]- 304.92127 185.1
[M+Na-2H]- 266.88209 137.5
[M]+ 245.90687 150.0
[M]- 245.90797 150.0
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.