CID 70953

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

Structural Information

Molecular Formula
C4H3Cl3N2O
SMILES
CC1=NOC(=N1)C(Cl)(Cl)Cl
InChI
InChI=1S/C4H3Cl3N2O/c1-2-8-3(10-9-2)4(5,6)7/h1H3
InChIKey
ZHFWJCUKKDMFIV-UHFFFAOYSA-N
Compound name
3-methyl-5-(trichloromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

91
Patents

199.93109 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.93837 135.9
[M+Na]+ 222.92031 147.0
[M-H]- 198.92381 135.9
[M+NH4]+ 217.96491 154.0
[M+K]+ 238.89425 143.9
[M+H-H2O]+ 182.92835 130.7
[M+HCOO]- 244.92929 141.8
[M+CH3COO]- 258.94494 179.2
[M+Na-2H]- 220.90576 141.9
[M]+ 199.93054 139.0
[M]- 199.93164 139.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe