CID 175220

Heptanal glyceryl acetals

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CCCCCCCOCC(=O)CO

InChI

InChI=1S/C10H20O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h11H,2-9H2,1H3

InChIKey

RTVRNOZYRASYKB-UHFFFAOYSA-N

Compound name

1-heptoxy-3-hydroxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 188.14125 Da
Monoisotopic Mass: 2.1
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]+	189.14853	145.8
[M+Na]+	211.13047	151.0
[M-H]-	187.13397	144.0
[M+NH4]+	206.17507	164.9
[M+K]+	227.10441	150.0
[M+H-H2O]+	171.13851	140.6
[M+HCOO]-	233.13945	166.7
[M+CH3COO]-	247.15510	182.4
[M+Na-2H]-	209.11592	149.0
[M]+	188.14070	149.7
[M]-	188.14180	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe