CID 16227476

5-(1-chloroethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

Structural Information

Molecular Formula
C11H8ClF3N2O
SMILES
CC(C1=NC(=NO1)C2=CC(=CC=C2)C(F)(F)F)Cl
InChI
InChI=1S/C11H8ClF3N2O/c1-6(12)10-16-9(17-18-10)7-3-2-4-8(5-7)11(13,14)15/h2-6H,1H3
InChIKey
GORFQJZNXKXWST-UHFFFAOYSA-N
Compound name
5-(1-chloroethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0277 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03498 153.8
[M+Na]+ 299.01692 164.6
[M-H]- 275.02042 155.1
[M+NH4]+ 294.06152 168.6
[M+K]+ 314.99086 160.5
[M+H-H2O]+ 259.02496 143.9
[M+HCOO]- 321.02590 166.0
[M+CH3COO]- 335.04155 195.0
[M+Na-2H]- 297.00237 157.4
[M]+ 276.02715 153.9
[M]- 276.02825 153.9
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.