CID 90819

1-o-pentylglycerol

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

CCCCCOCC(CO)O

InChI

InChI=1S/C8H18O3/c1-2-3-4-5-11-7-8(10)6-9/h8-10H,2-7H2,1H3

InChIKey

FQJXITFHANYMET-UHFFFAOYSA-N

Compound name

3-pentoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1096
References: 21589
Patents: 162.1256 Da
Monoisotopic Mass: 0.6
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]+	163.13288	138.9
[M+Na]+	185.11482	144.2
[M-H]-	161.11832	136.0
[M+NH4]+	180.15942	158.3
[M+K]+	201.08876	143.4
[M+H-H2O]+	145.12286	134.2
[M+HCOO]-	207.12380	158.7
[M+CH3COO]-	221.13945	174.7
[M+Na-2H]-	183.10027	142.5
[M]+	162.12505	140.8
[M]-	162.12615	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe