CID 54595654

5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C5H4ClF3N2O
SMILES
C(C1=NOC(=N1)CCl)C(F)(F)F
InChI
InChI=1S/C5H4ClF3N2O/c6-2-4-10-3(11-12-4)1-5(7,8)9/h1-2H2
InChIKey
MXDUEINIDPAOHK-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.99643 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.00371 132.0
[M+Na]+ 222.98565 143.1
[M-H]- 198.98915 129.9
[M+NH4]+ 218.03025 150.0
[M+K]+ 238.95959 140.9
[M+H-H2O]+ 182.99369 123.6
[M+HCOO]- 244.99463 145.7
[M+CH3COO]- 259.01028 179.6
[M+Na-2H]- 220.97110 138.4
[M]+ 199.99588 132.1
[M]- 199.99698 132.1
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.