CID 23620031

Schembl2270842

Structural Information

Molecular Formula

C₁₀H₂₂O₄

SMILES

CCC(O)OCCCOCCCOC

InChI

InChI=1S/C10H22O4/c1-3-10(11)14-9-5-8-13-7-4-6-12-2/h10-11H,3-9H2,1-2H3

InChIKey

NMTPBPQOYPNXKS-UHFFFAOYSA-N

Compound name

1-[3-(3-methoxypropoxy)propoxy]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 206.15181 Da
Monoisotopic Mass: 0.9
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]+	207.159086	150.0
[M+Na]+	229.141028	154.8
[M-H]-	205.144534	148.0
[M+NH4]+	224.185633	168.3
[M+K]+	245.114968	154.9
[M+H-H2O]+	189.149070	144.4
[M+HCOO]-	251.150011	170.9
[M+CH3COO]-	265.165661	185.3
[M+Na-2H]-	227.126476	153.1
[M]+	206.15126142	156.1
[M]-	206.15235858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe