CID 21252155

3-[(tert-butoxy)methyl]benzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC(C)(C)OCC1=CC(=CC=C1)C=O

InChI

InChI=1S/C12H16O2/c1-12(2,3)14-9-11-6-4-5-10(7-11)8-13/h4-8H,9H2,1-3H3

InChIKey

FOAIVEDKACTPJI-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxymethyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 192.11504 Da
Monoisotopic Mass: 2.2
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]+	193.122316	142.3
[M+Na]+	215.104258	150.3
[M-H]-	191.107764	146.2
[M+NH4]+	210.148863	162.4
[M+K]+	231.078198	148.6
[M+H-H2O]+	175.112300	137.0
[M+HCOO]-	237.113241	165.1
[M+CH3COO]-	251.128891	184.4
[M+Na-2H]-	213.089706	149.1
[M]+	192.11449142	145.5
[M]-	192.11558858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe