CID 736973

287197-95-9

Structural Information

Molecular Formula

C₁₀H₉ClN₂O

SMILES

CC1=CC=C(C=C1)C2=NN=C(O2)CCl

InChI

InChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2-5H,6H2,1H3

InChIKey

JDAULQMOFMANSL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 208.04034 Da
Monoisotopic Mass: 2.2
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	141.9
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe