CID 116864

Benzenemethanol, ar-(1,1-dimethylethyl)-alpha-methyl-

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

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

InChI

InChI=1S/C12H18O/c1-9(13)10-6-5-7-11(8-10)12(2,3)4/h5-9,13H,1-4H3

InChIKey

UDXRTHQGKTWJQI-UHFFFAOYSA-N

Compound name

1-(3-tert-butylphenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 178.13577 Da
Monoisotopic Mass: 3.1
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	140.7
[M+Na]+	201.12499	147.7
[M-H]-	177.12849	143.2
[M+NH4]+	196.16959	160.7
[M+K]+	217.09893	145.7
[M+H-H2O]+	161.13303	135.9
[M+HCOO]-	223.13397	160.5
[M+CH3COO]-	237.14962	181.4
[M+Na-2H]-	199.11044	145.7
[M]+	178.13522	140.5
[M]-	178.13632	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe