CID 61650719

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

Structural Information

Molecular Formula
C9H4ClF3N2O
SMILES
C1=C(C=C(C(=C1F)F)F)C2=NOC(=N2)CCl
InChI
InChI=1S/C9H4ClF3N2O/c10-3-7-14-9(15-16-7)4-1-5(11)8(13)6(12)2-4/h1-2H,3H2
InChIKey
XUNPLDOMUGQLBV-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.99643 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.00371 143.8
[M+Na]+ 270.98565 157.1
[M-H]- 246.98915 145.5
[M+NH4]+ 266.03025 160.3
[M+K]+ 286.95959 152.6
[M+H-H2O]+ 230.99369 134.1
[M+HCOO]- 292.99463 159.3
[M+CH3COO]- 307.01028 190.8
[M+Na-2H]- 268.97110 147.4
[M]+ 247.99588 145.2
[M]- 247.99698 145.2
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.