CID 54358951

3-(tert-butyl)-2-methoxybenzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC(C)(C)C1=CC=CC(=C1OC)C=O

InChI

InChI=1S/C12H16O2/c1-12(2,3)10-7-5-6-9(8-13)11(10)14-4/h5-8H,1-4H3

InChIKey

ULCMCQUDKLEZRT-UHFFFAOYSA-N

Compound name

3-tert-butyl-2-methoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 192.11504 Da
Monoisotopic Mass: 3.0
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]+	193.12232	141.3
[M+Na]+	215.10426	150.2
[M-H]-	191.10776	145.6
[M+NH4]+	210.14886	161.7
[M+K]+	231.07820	148.5
[M+H-H2O]+	175.11230	136.2
[M+HCOO]-	237.11324	164.1
[M+CH3COO]-	251.12889	185.5
[M+Na-2H]-	213.08971	147.4
[M]+	192.11449	144.8
[M]-	192.11559	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe