CID 10080947

73814-73-0

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(COCC1=CC=CC=C1)C=O

InChI

InChI=1S/C11H14O2/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3

InChIKey

XYUPRHVYEKOWCD-UHFFFAOYSA-N

Compound name

2-methyl-3-phenylmethoxypropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 178.09938 Da
Monoisotopic Mass: 1.6
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]+	179.106656	138.7
[M+Na]+	201.088598	145.3
[M-H]-	177.092104	142.0
[M+NH4]+	196.133203	158.7
[M+K]+	217.062538	143.8
[M+H-H2O]+	161.096640	132.6
[M+HCOO]-	223.097581	162.3
[M+CH3COO]-	237.113231	181.4
[M+Na-2H]-	199.074046	144.6
[M]+	178.09883142	140.9
[M]-	178.09992858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe