CID 28063997

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

Structural Information

Molecular Formula
C6H7ClN2O
SMILES
C1CC1C2=NC(=NO2)CCl
InChI
InChI=1S/C6H7ClN2O/c7-3-5-8-6(10-9-5)4-1-2-4/h4H,1-3H2
InChIKey
VIIBOHRJBXNITD-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

158.02469 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.03197 132.4
[M+Na]+ 181.01391 144.2
[M-H]- 157.01741 137.8
[M+NH4]+ 176.05851 147.1
[M+K]+ 196.98785 141.4
[M+H-H2O]+ 141.02195 125.0
[M+HCOO]- 203.02289 150.7
[M+CH3COO]- 217.03854 146.3
[M+Na-2H]- 178.99936 139.0
[M]+ 158.02414 137.6
[M]- 158.02524 137.6
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