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

3
Annotation Hits: 0
References: 94
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]+	149.096096	128.5
[M+Na]+	171.078038	137.7
[M-H]-	147.081544	132.8
[M+NH4]+	166.122643	150.5
[M+K]+	187.051978	135.7
[M+H-H2O]+	131.086080	123.4
[M+HCOO]-	193.087021	153.3
[M+CH3COO]-	207.102671	177.8
[M+Na-2H]-	169.063486	135.0
[M]+	148.08827142	130.4
[M]-	148.08936858	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe