CID 15133766

90002-06-5

Structural Information

Molecular Formula
C8H6ClN3O
SMILES
C1=CC=NC(=C1)C2=NOC(=N2)CCl
InChI
InChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6/h1-4H,5H2
InChIKey
JMMBCYRZDCWVIB-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

195.01994 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02722 136.7
[M+Na]+ 218.00916 147.4
[M-H]- 194.01266 140.0
[M+NH4]+ 213.05376 153.1
[M+K]+ 233.98310 144.5
[M+H-H2O]+ 178.01720 128.1
[M+HCOO]- 240.01814 154.1
[M+CH3COO]- 254.03379 150.2
[M+Na-2H]- 215.99461 144.4
[M]+ 195.01939 139.9
[M]- 195.02049 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe