CID 21924355

Glyceryl heptanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₄

SMILES

CCCCCCC(=O)OCC(CO)O

InChI

InChI=1S/C10H20O4/c1-2-3-4-5-6-10(13)14-8-9(12)7-11/h9,11-12H,2-8H2,1H3

InChIKey

BVIQZSQUDHUPDC-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl heptanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 188
Patents: 204.13615 Da
Monoisotopic Mass: 1.5
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]+	205.143426	149.8
[M+Na]+	227.125368	154.3
[M-H]-	203.128874	146.6
[M+NH4]+	222.169973	167.4
[M+K]+	243.099308	153.4
[M+H-H2O]+	187.133410	144.6
[M+HCOO]-	249.134351	168.4
[M+CH3COO]-	263.150001	182.0
[M+Na-2H]-	225.110816	151.1
[M]+	204.13560142	152.5
[M]-	204.13669858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe