CID 104166

Diisobutylphenol

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CC(C)CC1=CC(=CC(=C1)O)CC(C)C

InChI

InChI=1S/C14H22O/c1-10(2)5-12-7-13(6-11(3)4)9-14(15)8-12/h7-11,15H,5-6H2,1-4H3

InChIKey

DLUMXTSYXVRNIP-UHFFFAOYSA-N

Compound name

3,5-bis(2-methylpropyl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 67
Patents: 206.16707 Da
Monoisotopic Mass: 4.7
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]+	207.174346	149.8
[M+Na]+	229.156288	156.1
[M-H]-	205.159794	152.1
[M+NH4]+	224.200893	168.7
[M+K]+	245.130228	153.6
[M+H-H2O]+	189.164330	144.3
[M+HCOO]-	251.165271	169.5
[M+CH3COO]-	265.180921	189.8
[M+Na-2H]-	227.141736	151.0
[M]+	206.16652142	150.7
[M]-	206.16761858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe