CID 82350

Dodecanoic acid, 3-hydroxypropyl ester

Structural Information

Molecular Formula

C₁₅H₃₀O₃

SMILES

CCCCCCCCCCCC(=O)OCCCO

InChI

InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)18-14-11-13-16/h16H,2-14H2,1H3

InChIKey

CVYRIYSTCBFCIE-UHFFFAOYSA-N

Compound name

3-hydroxypropyl dodecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 100
Patents: 258.21948 Da
Monoisotopic Mass: 4.9
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]+	259.226756	168.9
[M+Na]+	281.208698	172.0
[M-H]-	257.212204	166.1
[M+NH4]+	276.253303	185.2
[M+K]+	297.182638	169.8
[M+H-H2O]+	241.216740	162.7
[M+HCOO]-	303.217681	188.1
[M+CH3COO]-	317.233331	196.8
[M+Na-2H]-	279.194146	169.4
[M]+	258.21893142	174.6
[M]-	258.22002858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe