CID 10907686

2,2-dimethylpent-4-ynal

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

CC(C)(CC#C)C=O

InChI

InChI=1S/C7H10O/c1-4-5-7(2,3)6-8/h1,6H,5H2,2-3H3

InChIKey

MKSBKFZQVAGEJT-UHFFFAOYSA-N

Compound name

2,2-dimethylpent-4-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 110.073166 Da
Monoisotopic Mass: 1.2
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]+	111.080442	123.0
[M+Na]+	133.062384	133.0
[M-H]-	109.065890	123.3
[M+NH4]+	128.106989	143.8
[M+K]+	149.036324	131.7
[M+H-H2O]+	93.070426	113.5
[M+HCOO]-	155.071367	140.2
[M+CH3COO]-	169.087017	179.3
[M+Na-2H]-	131.047832	129.6
[M]+	110.07261742	119.2
[M]-	110.07371458	119.2

Literature stripe

literature stripe

Patent stripe

patents stripe