CID 10313465

3-(heptyloxy)propane-1,2-diol

Structural Information

Molecular Formula

C₁₀H₂₂O₃

SMILES

CCCCCCCOCC(CO)O

InChI

InChI=1S/C10H22O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3

InChIKey

LUCBXPCLWJFUFS-UHFFFAOYSA-N

Compound name

3-heptoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 623
Patents: 190.15689 Da
Monoisotopic Mass: 1.7
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]+	191.164166	148.1
[M+Na]+	213.146108	152.5
[M-H]-	189.149614	144.7
[M+NH4]+	208.190713	166.4
[M+K]+	229.120048	151.2
[M+H-H2O]+	173.154150	142.9
[M+HCOO]-	235.155091	167.2
[M+CH3COO]-	249.170741	180.7
[M+Na-2H]-	211.131556	150.6
[M]+	190.15634142	150.7
[M]-	190.15743858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe