CID 27064

15138-43-9

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

CC1=CC(=C(C(=C1C#[N+][O-])C)C#[N+][O-])C

InChI

InChI=1S/C11H10N2O2/c1-7-4-8(2)11(6-13-15)9(3)10(7)5-12-14/h4H,1-3H3

InChIKey

YZHOPEMIKZYPJE-UHFFFAOYSA-N

Compound name

2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 202.07423 Da
Monoisotopic Mass: 1.3
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]+	203.08151	166.7
[M+Na]+	225.06345	176.9
[M-H]-	201.06695	168.9
[M+NH4]+	220.10805	178.2
[M+K]+	241.03739	167.2
[M+H-H2O]+	185.07149	158.8
[M+HCOO]-	247.07243	178.2
[M+CH3COO]-	261.08808	206.6
[M+Na-2H]-	223.04890	168.7
[M]+	202.07368	157.1
[M]-	202.07478	157.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.