CID 53613711

3-cyclopropyl-5-(trichloromethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C6H5Cl3N2O
SMILES
C1CC1C2=NOC(=N2)C(Cl)(Cl)Cl
InChI
InChI=1S/C6H5Cl3N2O/c7-6(8,9)5-10-4(11-12-5)3-1-2-3/h3H,1-2H2
InChIKey
SYAXSFYIZNYGPJ-UHFFFAOYSA-N
Compound name
3-cyclopropyl-5-(trichloromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

225.94675 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.95403 143.0
[M+Na]+ 248.93597 154.2
[M-H]- 224.93947 146.1
[M+NH4]+ 243.98057 155.1
[M+K]+ 264.90991 150.0
[M+H-H2O]+ 208.94401 136.2
[M+HCOO]- 270.94495 148.9
[M+CH3COO]- 284.96060 154.5
[M+Na-2H]- 246.92142 147.9
[M]+ 225.94620 147.6
[M]- 225.94730 147.6
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

patents stripe