CID 177

Acetaldehyde

Structural Information

Molecular Formula

SMILES

CC=O

InChI

InChI=1S/C2H4O/c1-2-3/h2H,1H3

InChIKey

IKHGUXGNUITLKF-UHFFFAOYSA-N

Compound name

acetaldehyde

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 14725
References: 228708
Patents: 44.026215 Da
Monoisotopic Mass: -0.3
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]+	45.033491	101.1
[M+Na]+	67.015433	110.3
[M-H]-	43.018939	102.2
[M+NH4]+	62.060038	126.8
[M+K]+	82.989373	111.3
[M+H-H2O]+	27.023475	97.8
[M+HCOO]-	89.024416	126.7
[M+CH3COO]-	103.04007	156.2
[M+Na-2H]-	65.000881	110.6
[M]+	44.025666	101.6
[M]-	44.026764	101.7

Literature stripe

literature stripe

Patent stripe

patents stripe