CID 2734769

127600-13-9

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC1(COC(OC1)CCCC=O)C

InChI

InChI=1S/C10H18O3/c1-10(2)7-12-9(13-8-10)5-3-4-6-11/h6,9H,3-5,7-8H2,1-2H3

InChIKey

KSKRSPYEXSAZRE-UHFFFAOYSA-N

Compound name

4-(5,5-dimethyl-1,3-dioxan-2-yl)butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 186.1256 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]+	187.132876	140.6
[M+Na]+	209.114818	146.6
[M-H]-	185.118324	144.9
[M+NH4]+	204.159423	159.8
[M+K]+	225.088758	148.3
[M+H-H2O]+	169.122860	135.7
[M+HCOO]-	231.123801	159.5
[M+CH3COO]-	245.139451	181.5
[M+Na-2H]-	207.100266	147.9
[M]+	186.12505142	142.2
[M]-	186.12614858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe