CID 137759

2,4,6-trimethylbenzonitrile n-oxide

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC1=CC(=C(C(=C1)C)C#[N+][O-])C

InChI

InChI=1S/C10H11NO/c1-7-4-8(2)10(6-11-12)9(3)5-7/h4-5H,1-3H3

InChIKey

ZILPALOUYKHPKI-UHFFFAOYSA-N

Compound name

2,4,6-trimethylbenzonitrile oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 24
Patents: 161.08406 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]+	162.091336	137.5
[M+Na]+	184.073278	148.9
[M-H]-	160.076784	140.5
[M+NH4]+	179.117883	156.3
[M+K]+	200.047218	141.4
[M+H-H2O]+	144.081320	130.8
[M+HCOO]-	206.082261	157.6
[M+CH3COO]-	220.097911	183.9
[M+Na-2H]-	182.058726	143.6
[M]+	161.08351142	131.9
[M]-	161.08460858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe