CID 3739037

50737-29-6

Structural Information

Molecular Formula
C10H9ClN2O
SMILES
CC1=CC=C(C=C1)C2=NOC(=N2)CCl
InChI
InChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-12-9(6-11)14-13-10/h2-5H,6H2,1H3
InChIKey
DMBGFZDUDJUQLX-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

208.04034 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04762 141.9
[M+Na]+ 231.02956 152.9
[M-H]- 207.03306 146.9
[M+NH4]+ 226.07416 159.6
[M+K]+ 247.00350 149.5
[M+H-H2O]+ 191.03760 134.5
[M+HCOO]- 253.03854 160.2
[M+CH3COO]- 267.05419 155.8
[M+Na-2H]- 229.01501 148.0
[M]+ 208.03979 146.0
[M]- 208.04089 146.0
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