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

5
Annotation Hits: 82
References: 116052
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	115.0
[M+Na]+	109.06238	123.6
[M-H]-	85.065890	116.0
[M+NH4]+	104.10699	139.3
[M+K]+	125.03632	124.0
[M+H-H2O]+	69.070426	111.9
[M+HCOO]-	131.07137	138.1
[M+CH3COO]-	145.08702	164.9
[M+Na-2H]-	107.04783	123.5
[M]+	86.072617	116.2
[M]-	86.073715	116.2

Literature stripe

literature stripe

Patent stripe

patents stripe