CID 127004912

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

Structural Information

Molecular Formula
C7H7ClF2N2O
SMILES
C1C(CC1(F)F)C2=NC(=NO2)CCl
InChI
InChI=1S/C7H7ClF2N2O/c8-3-5-11-6(13-12-5)4-1-7(9,10)2-4/h4H,1-3H2
InChIKey
VYPCQWPRWSQYTL-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0215 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.028776 129.3
[M+Na]+ 231.010718 139.4
[M-H]- 207.014224 131.8
[M+NH4]+ 226.055323 142.7
[M+K]+ 246.984658 139.6
[M+H-H2O]+ 191.018760 117.7
[M+HCOO]- 253.019701 143.8
[M+CH3COO]- 267.035351 185.2
[M+Na-2H]- 228.996166 135.0
[M]+ 208.02095142 138.6
[M]- 208.02204858 138.6
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

No patent data available for this compound.