CID 82596249

2-acetyl-4-methylbenzaldehyde

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

InChI=1S/C10H10O2/c1-7-3-4-9(6-11)10(5-7)8(2)12/h3-6H,1-2H3

InChIKey

OTODHJFFVDLTTB-UHFFFAOYSA-N

Compound name

2-acetyl-4-methylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 162.06808 Da
Monoisotopic Mass: 1.4
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]+	163.07536	130.3
[M+Na]+	185.05730	139.6
[M-H]-	161.06080	134.7
[M+NH4]+	180.10190	151.6
[M+K]+	201.03124	137.9
[M+H-H2O]+	145.06534	125.2
[M+HCOO]-	207.06628	154.6
[M+CH3COO]-	221.08193	179.7
[M+Na-2H]-	183.04275	135.7
[M]+	162.06753	132.3
[M]-	162.06863	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe