CID 87468080

Methylhexalin

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

CCC(C)C#CC=O

InChI

InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h6-7H,3H2,1-2H3

InChIKey

PQNOIQPKCYIDJB-UHFFFAOYSA-N

Compound name

4-methylhex-2-ynal

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 32
Patents: 110.073166 Da
Monoisotopic Mass: 2.0
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]+	111.08044	122.5
[M+Na]+	133.06238	133.2
[M+NH4]+	128.10699	127.2
[M+K]+	149.03632	124.7
[M-H]-	109.06589	114.4
[M+Na-2H]-	131.04783	124.1
[M]+	110.07262	120.8
[M]-	110.07371	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe