CID 100504

5-butyl-o-cresol

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

CCCCC1=CC(=C(C=C1)C)O

InChI

InChI=1S/C11H16O/c1-3-4-5-10-7-6-9(2)11(12)8-10/h6-8,12H,3-5H2,1-2H3

InChIKey

CUYLNCWYFSSEQG-UHFFFAOYSA-N

Compound name

5-butyl-2-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 150
Patents: 164.12012 Da
Monoisotopic Mass: 3.8
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]+	165.127396	135.6
[M+Na]+	187.109338	143.7
[M-H]-	163.112844	138.3
[M+NH4]+	182.153943	156.4
[M+K]+	203.083278	141.0
[M+H-H2O]+	147.117380	130.5
[M+HCOO]-	209.118321	158.3
[M+CH3COO]-	223.133971	179.0
[M+Na-2H]-	185.094786	141.0
[M]+	164.11957142	136.7
[M]-	164.12066858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe