CID 107249

4237-40-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8H,3H2,1-2H3

InChIKey

IQRMCUYGEZOTSV-UHFFFAOYSA-N

Compound name

1-butan-2-yl-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 79
Patents: 179.09464 Da
Monoisotopic Mass: 4.0
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]+	180.101916	138.2
[M+Na]+	202.083858	144.8
[M-H]-	178.087364	142.0
[M+NH4]+	197.128463	157.6
[M+K]+	218.057798	139.5
[M+H-H2O]+	162.091900	137.1
[M+HCOO]-	224.092841	162.7
[M+CH3COO]-	238.108491	177.7
[M+Na-2H]-	200.069306	144.6
[M]+	179.09409142	137.2
[M]-	179.09518858	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe