CID 15884

1879-09-0

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

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

InChI

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

InChIKey

OPLCSTZDXXUYDU-UHFFFAOYSA-N

Compound name

2-tert-butyl-4,6-dimethylphenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 25377
Patents: 178.13577 Da
Monoisotopic Mass: 4.0
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]+	179.143046	139.1
[M+Na]+	201.124988	148.3
[M-H]-	177.128494	142.4
[M+NH4]+	196.169593	159.9
[M+K]+	217.098928	145.9
[M+H-H2O]+	161.133030	134.8
[M+HCOO]-	223.133971	159.9
[M+CH3COO]-	237.149621	183.0
[M+Na-2H]-	199.110436	144.1
[M]+	178.13522142	140.4
[M]-	178.13631858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe