CID 24713

Amyltricresols

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCCC(C)C1=CC(=CC(=C1)C)O

InChI

InChI=1S/C12H18O/c1-4-5-10(3)11-6-9(2)7-12(13)8-11/h6-8,10,13H,4-5H2,1-3H3

InChIKey

AVGDKTGOMWQRNA-UHFFFAOYSA-N

Compound name

3-methyl-5-pentan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 85
Patents: 178.13577 Da
Monoisotopic Mass: 4.1
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]+	179.14305	140.5
[M+Na]+	201.12499	147.9
[M-H]-	177.12849	143.0
[M+NH4]+	196.16959	160.6
[M+K]+	217.09893	145.4
[M+H-H2O]+	161.13303	135.3
[M+HCOO]-	223.13397	161.8
[M+CH3COO]-	237.14962	182.9
[M+Na-2H]-	199.11044	144.1
[M]+	178.13522	141.2
[M]-	178.13632	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe