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

0
Patents

226.03091 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.03819 144.1
[M+Na]+ 249.02013 156.0
[M-H]- 225.02363 148.1
[M+NH4]+ 244.06473 161.3
[M+K]+ 264.99407 152.2
[M+H-H2O]+ 209.02817 135.9
[M+HCOO]- 271.02911 161.4
[M+CH3COO]- 285.04476 157.8
[M+Na-2H]- 247.00558 149.0
[M]+ 226.03036 147.6
[M]- 226.03146 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

No patent data available for this compound.