CID 10986836

2-(benzyloxy)-2-methylpropanal

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey

JRXDMMPRRCEHHL-UHFFFAOYSA-N

Compound name

2-methyl-2-phenylmethoxypropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 178.09938 Da
Monoisotopic Mass: 1.7
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]+	179.106656	138.3
[M+Na]+	201.088598	145.7
[M-H]-	177.092104	141.9
[M+NH4]+	196.133203	158.5
[M+K]+	217.062538	144.2
[M+H-H2O]+	161.096640	132.9
[M+HCOO]-	223.097581	161.4
[M+CH3COO]-	237.113231	180.9
[M+Na-2H]-	199.074046	146.2
[M]+	178.09883142	140.8
[M]-	178.09992858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe