CID 21924355

1-monoheptanoin

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

1
Annotation Hits: 0
References: 213
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]+	205.14343	148.5
[M+Na]+	227.12537	155.6
[M+NH4]+	222.16997	153.6
[M+K]+	243.09931	151.9
[M-H]-	203.12887	145.0
[M+Na-2H]-	225.11082	148.6
[M]+	204.13560	148.0
[M]-	204.13670	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe