CID 3017618

3-(tert-butyl)-4-hydroxybenzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-11(2,3)9-6-8(7-12)4-5-10(9)13/h4-7,13H,1-3H3

InChIKey

IBZZAKITZYDOFP-UHFFFAOYSA-N

Compound name

3-tert-butyl-4-hydroxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 178.09938 Da
Monoisotopic Mass: 2.6
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]+	179.10666	138.8
[M+Na]+	201.08860	151.5
[M+NH4]+	196.13320	146.8
[M+K]+	217.06254	145.8
[M-H]-	177.09210	139.9
[M+Na-2H]-	199.07405	145.0
[M]+	178.09883	141.0
[M]-	178.09993	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe