CID 71756699

2-(3-chloropropyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C6H6ClF3N2O
SMILES
C(CC1=NN=C(O1)C(F)(F)F)CCl
InChI
InChI=1S/C6H6ClF3N2O/c7-3-1-2-4-11-12-5(13-4)6(8,9)10/h1-3H2
InChIKey
KLCCNFZHWYCUNE-UHFFFAOYSA-N
Compound name
2-(3-chloropropyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.01207 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01935 136.8
[M+Na]+ 237.00129 147.5
[M-H]- 213.00479 134.5
[M+NH4]+ 232.04589 154.3
[M+K]+ 252.97523 145.0
[M+H-H2O]+ 197.00933 128.2
[M+HCOO]- 259.01027 150.2
[M+CH3COO]- 273.02592 182.6
[M+Na-2H]- 234.98674 142.7
[M]+ 214.01152 137.3
[M]- 214.01262 137.3
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.