CID 3858087

58599-00-1

Structural Information

Molecular Formula

C₁₁H₉N₃O

SMILES

CC1=CC=C(C=C1)C2=NOC(=N2)CC#N

InChI

InChI=1S/C11H9N3O/c1-8-2-4-9(5-3-8)11-13-10(6-7-12)15-14-11/h2-5H,6H2,1H3

InChIKey

TVZDQYNVPUMYIQ-UHFFFAOYSA-N

Compound name

2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 199.07455 Da
Monoisotopic Mass: 2.0
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]+	200.08183	144.3
[M+Na]+	222.06377	158.0
[M+NH4]+	217.10837	148.8
[M+K]+	238.03771	150.0
[M-H]-	198.06727	140.7
[M+Na-2H]-	220.04922	149.4
[M]+	199.07400	144.4
[M]-	199.07510	144.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.