CID 111648

3,4-xylylacetaldehyde

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

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

InChI

InChI=1S/C10H12O/c1-8-3-4-10(5-6-11)7-9(8)2/h3-4,6-7H,5H2,1-2H3

InChIKey

ZEDGDXNOJMGMMM-UHFFFAOYSA-N

Compound name

2-(3,4-dimethylphenyl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 78
Patents: 148.08882 Da
Monoisotopic Mass: 2.0
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]+	149.09610	130.1
[M+Na]+	171.07804	144.4
[M+NH4]+	166.12264	139.5
[M+K]+	187.05198	136.9
[M-H]-	147.08154	133.0
[M+Na-2H]-	169.06349	137.9
[M]+	148.08827	133.1
[M]-	148.08937	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe