CID 64813

5462-06-6

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(CC1=CC=C(C=C1)OC)C=O

InChI

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

InChIKey

VLFBSPUPYFTTNF-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-2-methylpropanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3692
Patents: 178.09938 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]+	179.10666	138.5
[M+Na]+	201.08860	151.3
[M+NH4]+	196.13320	147.0
[M+K]+	217.06254	144.7
[M-H]-	177.09210	140.5
[M+Na-2H]-	199.07405	145.3
[M]+	178.09883	140.9
[M]-	178.09993	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe