CID 15749

1-isopropyl-4-nitrobenzene

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

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

InChI

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

InChIKey

JXMYUMNAEKRMIP-UHFFFAOYSA-N

Compound name

1-nitro-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 968
Patents: 165.07898 Da
Monoisotopic Mass: 3.5
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	133.2
[M+Na]+	188.06820	140.3
[M-H]-	164.07170	137.2
[M+NH4]+	183.11280	153.3
[M+K]+	204.04214	135.2
[M+H-H2O]+	148.07624	132.4
[M+HCOO]-	210.07718	158.1
[M+CH3COO]-	224.09283	174.6
[M+Na-2H]-	186.05365	140.2
[M]+	165.07843	131.9
[M]-	165.07953	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe