CID 12580

4-propylphenol

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

CCCC1=CC=C(C=C1)O

InChI

InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

InChIKey

KLSLBUSXWBJMEC-UHFFFAOYSA-N

Compound name

4-propylphenol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 40
References: 32098
Patents: 136.08882 Da
Monoisotopic Mass: 3.2
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]+	137.09610	127.0
[M+Na]+	159.07804	135.0
[M-H]-	135.08154	129.6
[M+NH4]+	154.12264	148.5
[M+K]+	175.05198	132.8
[M+H-H2O]+	119.08608	122.0
[M+HCOO]-	181.08702	150.4
[M+CH3COO]-	195.10267	171.8
[M+Na-2H]-	157.06349	134.2
[M]+	136.08827	126.9
[M]-	136.08937	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe