CID 104353

4-butyl-2-nitrophenol

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCCCC1=CC(=C(C=C1)O)[N+](=O)[O-]

InChI

InChI=1S/C10H13NO3/c1-2-3-4-8-5-6-10(12)9(7-8)11(13)14/h5-7,12H,2-4H2,1H3

InChIKey

YNCKBAUMTMYXSC-UHFFFAOYSA-N

Compound name

4-butyl-2-nitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 195.08954 Da
Monoisotopic Mass: 3.9
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]+	196.096816	141.2
[M+Na]+	218.078758	148.4
[M-H]-	194.082264	143.8
[M+NH4]+	213.123363	159.5
[M+K]+	234.052698	142.2
[M+H-H2O]+	178.086800	140.2
[M+HCOO]-	240.087741	165.4
[M+CH3COO]-	254.103391	177.2
[M+Na-2H]-	216.064206	147.8
[M]+	195.08899142	140.7
[M]-	195.09008858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe