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

7
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	121.6
[M+Na]+	133.06238	131.2
[M-H]-	109.06589	121.6
[M+NH4]+	128.10699	142.4
[M+K]+	149.03632	129.8
[M+H-H2O]+	93.070426	111.6
[M+HCOO]-	155.07137	139.3
[M+CH3COO]-	169.08702	178.6
[M+Na-2H]-	131.04783	126.7
[M]+	110.07262	117.4
[M]-	110.07371	117.4

Literature stripe

literature stripe

Patent stripe

patents stripe