CID 102931

2,3-dihydroxypropyl nonanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₄

SMILES

CCCCCCCCC(=O)OCC(CO)O

InChI

InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3

InChIKey

BYPJBHDBVGRMOF-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl nonanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 232.16747 Da
Monoisotopic Mass: 2.5
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]+	233.174746	159.0
[M+Na]+	255.156688	162.6
[M-H]-	231.160194	155.4
[M+NH4]+	250.201293	175.4
[M+K]+	271.130628	161.2
[M+H-H2O]+	215.164730	153.4
[M+HCOO]-	277.165671	176.9
[M+CH3COO]-	291.181321	188.0
[M+Na-2H]-	253.142136	159.2
[M]+	232.16692142	162.4
[M]-	232.16801858	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe