CID 138939

1-nitro-2-propylbenzene

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CCCC1=CC=CC=C1[N+](=O)[O-]

InChI

InChI=1S/C9H11NO2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,2,5H2,1H3

InChIKey

UGAXDAGIKIVCQB-UHFFFAOYSA-N

Compound name

1-nitro-2-propylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 102
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	146.8
[M+NH4]+	183.11280	141.9
[M+K]+	204.04214	142.4
[M-H]-	164.07170	136.8
[M+Na-2H]-	186.05365	140.2
[M]+	165.07843	135.9
[M]-	165.07953	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe