CID 12417

Trimethylacetaldehyde

Structural Information

Molecular Formula

C₅H₁₀O

SMILES

CC(C)(C)C=O

InChI

InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3

InChIKey

FJJYHTVHBVXEEQ-UHFFFAOYSA-N

Compound name

2,2-dimethylpropanal

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 82
References: 97135
Patents: 86.073166 Da
Monoisotopic Mass: 1.1
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]+	87.080442	116.3
[M+Na]+	109.06238	127.4
[M+NH4]+	104.10699	124.9
[M+K]+	125.03632	122.4
[M-H]-	85.065890	115.7
[M+Na-2H]-	107.04783	121.1
[M]+	86.072617	117.7
[M]-	86.073715	117.7

Literature stripe

literature stripe

Patent stripe

patents stripe