CID 28439

P-tert-butylphenetole

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCOC1=CC=C(C=C1)C(C)(C)C

InChI

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

InChIKey

RMSGBIDKBWPHMJ-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-ethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 383
Patents: 178.13577 Da
Monoisotopic Mass: 4.2
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	144.2
[M+NH4]+	196.16959	161.1
[M+K]+	217.09893	146.4
[M+H-H2O]+	161.13303	135.1
[M+HCOO]-	223.13397	162.7
[M+CH3COO]-	237.14962	183.3
[M+Na-2H]-	199.11044	147.0
[M]+	178.13522	142.7
[M]-	178.13632	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe