CID 16778631

5-(chloromethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C10H8ClFN2O
SMILES
CC1=C(C=CC(=C1)C2=NOC(=N2)CCl)F
InChI
InChI=1S/C10H8ClFN2O/c1-6-4-7(2-3-8(6)12)10-13-9(5-11)15-14-10/h2-4H,5H2,1H3
InChIKey
VYBKTWXZKHHWLG-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.03091 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.038186 144.1
[M+Na]+ 249.020128 156.0
[M-H]- 225.023634 148.1
[M+NH4]+ 244.064733 161.3
[M+K]+ 264.994068 152.2
[M+H-H2O]+ 209.028170 135.9
[M+HCOO]- 271.029111 161.4
[M+CH3COO]- 285.044761 157.8
[M+Na-2H]- 247.005576 149.0
[M]+ 226.03036142 147.6
[M]- 226.03145858 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