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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.04762	141.5
[M+Na]+	231.02956	157.4
[M+NH4]+	226.07416	150.5
[M+K]+	247.00350	151.7
[M-H]-	207.03306	146.0
[M+Na-2H]-	229.01501	150.2
[M]+	208.03979	145.5
[M]-	208.04089	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe