CID 139152

10430-97-4

Structural Information

Molecular Formula

C₁₃H₂₈O₃

SMILES

CCCCCCCCCCOCC(CO)O

InChI

InChI=1S/C13H28O3/c1-2-3-4-5-6-7-8-9-10-16-12-13(15)11-14/h13-15H,2-12H2,1H3

InChIKey

SHQRLYGZJPBYGJ-UHFFFAOYSA-N

Compound name

3-decoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1208
Patents: 232.20384 Da
Monoisotopic Mass: 3.3
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]+	233.211116	161.7
[M+Na]+	255.193058	164.8
[M-H]-	231.196564	157.8
[M+NH4]+	250.237663	178.3
[M+K]+	271.166998	162.8
[M+H-H2O]+	215.201100	155.9
[M+HCOO]-	277.202041	179.8
[M+CH3COO]-	291.217691	189.7
[M+Na-2H]-	253.178506	162.6
[M]+	232.20329142	165.5
[M]-	232.20438858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe