CID 61006

104-09-6

Structural Information

Molecular Formula

C₉H₁₀O

SMILES

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

InChI

InChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3

InChIKey

CIXAYNMKFFQEFU-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 6305
Patents: 134.07317 Da
Monoisotopic Mass: 1.9
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]+	135.080446	124.7
[M+Na]+	157.062388	133.4
[M-H]-	133.065894	128.7
[M+NH4]+	152.106993	146.9
[M+K]+	173.036328	131.6
[M+H-H2O]+	117.070430	119.5
[M+HCOO]-	179.071371	149.8
[M+CH3COO]-	193.087021	173.6
[M+Na-2H]-	155.047836	132.4
[M]+	134.07262142	125.8
[M]-	134.07371858	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe