CID 12569951

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

Structural Information

Molecular Formula
C9H6ClN3O3
SMILES
C1=CC(=CC=C1C2=NOC(=N2)CCl)[N+](=O)[O-]
InChI
InChI=1S/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
InChIKey
DKZJFBGPUIIFGW-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

239.00977 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.01705 145.0
[M+Na]+ 261.99899 160.4
[M+NH4]+ 257.04359 152.8
[M+K]+ 277.97293 158.5
[M-H]- 238.00249 149.9
[M+Na-2H]- 259.98444 152.7
[M]+ 239.00922 148.8
[M]- 239.01032 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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