CID 81013

2-nitrocumene

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

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

InChI

InChI=1S/C9H11NO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3

InChIKey

BSMKYQUHXQAVKG-UHFFFAOYSA-N

Compound name

1-nitro-2-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 347
Patents: 165.07898 Da
Monoisotopic Mass: 3.3
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]+	166.08626	132.8
[M+Na]+	188.06820	146.4
[M+NH4]+	183.11280	141.8
[M+K]+	204.04214	142.8
[M-H]-	164.07170	136.6
[M+Na-2H]-	186.05365	139.8
[M]+	165.07843	135.7
[M]-	165.07953	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe