CID 22001003

O-n-amyl-m-cresol

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCCCCC1=C(C=CC=C1O)C

InChI

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

InChIKey

DWKQNRUYIOGYLP-UHFFFAOYSA-N

Compound name

3-methyl-2-pentylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 868
Patents: 178.13577 Da
Monoisotopic Mass: 4.4
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	140.3
[M+Na]+	201.12499	148.0
[M-H]-	177.12849	142.8
[M+NH4]+	196.16959	160.5
[M+K]+	217.09893	145.0
[M+H-H2O]+	161.13303	135.0
[M+HCOO]-	223.13397	162.7
[M+CH3COO]-	237.14962	182.1
[M+Na-2H]-	199.11044	145.2
[M]+	178.13522	141.7
[M]-	178.13632	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe