CID 109353

Sec-butylnitrobenzene

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

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

InChIKey

XOLORNDFLIOCMW-UHFFFAOYSA-N

Compound name

1-butan-2-yl-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 179.09464 Da
Monoisotopic Mass: 3.7
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]+	180.10192	137.3
[M+Na]+	202.08386	150.8
[M+NH4]+	197.12846	146.2
[M+K]+	218.05780	146.9
[M-H]-	178.08736	141.1
[M+Na-2H]-	200.06931	144.1
[M]+	179.09409	140.2
[M]-	179.09519	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe