CID 4961963

5-(chloromethyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazole

Structural Information

Molecular Formula
C11H9ClF2N2O3
SMILES
COC1=C(C=CC(=C1)C2=NOC(=N2)CCl)OC(F)F
InChI
InChI=1S/C11H9ClF2N2O3/c1-17-8-4-6(2-3-7(8)18-11(13)14)10-15-9(5-12)19-16-10/h2-4,11H,5H2,1H3
InChIKey
ZKOVEAHABYHMSB-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

290.02698 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.03426 156.2
[M+Na]+ 313.01620 167.1
[M-H]- 289.01970 158.9
[M+NH4]+ 308.06080 170.5
[M+K]+ 328.99014 164.2
[M+H-H2O]+ 273.02424 146.7
[M+HCOO]- 335.02518 171.6
[M+CH3COO]- 349.04083 197.8
[M+Na-2H]- 311.00165 159.0
[M]+ 290.02643 161.3
[M]- 290.02753 161.3
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

patents stripe