CID 148712

54810-87-6

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

CC1=CC(=CC(=C1[N+](=O)[O-])C)C2=CC=CC=C2

InChI

InChI=1S/C14H13NO2/c1-10-8-13(12-6-4-3-5-7-12)9-11(2)14(10)15(16)17/h3-9H,1-2H3

InChIKey

AWZXPCPKJAORSZ-UHFFFAOYSA-N

Compound name

1,3-dimethyl-2-nitro-5-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.09464 Da
Monoisotopic Mass: 4.1
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]+	228.10192	149.2
[M+Na]+	250.08386	165.8
[M+NH4]+	245.12846	158.7
[M+K]+	266.05780	160.1
[M-H]-	226.08736	156.0
[M+Na-2H]-	248.06931	159.1
[M]+	227.09409	153.6
[M]-	227.09519	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.