CID 97774

1561-07-5

Structural Information

Molecular Formula

C₁₅H₃₂O₃

SMILES

CCCCCCCCCCCCOCC(CO)O

InChI

InChI=1S/C15H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3

InChIKey

GBXRUYNQDDTQQS-UHFFFAOYSA-N

Compound name

3-dodecoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 211
References: 2079
Patents: 260.23514 Da
Monoisotopic Mass: 4.4
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]+	261.242416	170.7
[M+Na]+	283.224358	172.9
[M-H]-	259.227864	166.3
[M+NH4]+	278.268963	186.1
[M+K]+	299.198298	170.4
[M+H-H2O]+	243.232400	164.5
[M+HCOO]-	305.233341	188.1
[M+CH3COO]-	319.248991	195.7
[M+Na-2H]-	281.209806	170.5
[M]+	260.23459142	175.2
[M]-	260.23568858	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe