CID 3024112

Llvmmprccagsmj-uhfffaoysa-n

Structural Information

Molecular Formula

C₉H₂₀O₃

SMILES

CCC(O)OCCCOC(C)C

InChI

InChI=1S/C9H20O3/c1-4-9(10)12-7-5-6-11-8(2)3/h8-10H,4-7H2,1-3H3

InChIKey

LLVMMPRCCAGSMJ-UHFFFAOYSA-N

Compound name

1-(3-propan-2-yloxypropoxy)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 176.14125 Da
Monoisotopic Mass: 1.5
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]+	177.148526	143.3
[M+Na]+	199.130468	148.3
[M-H]-	175.133974	141.7
[M+NH4]+	194.175073	162.8
[M+K]+	215.104408	148.7
[M+H-H2O]+	159.138510	138.2
[M+HCOO]-	221.139451	163.3
[M+CH3COO]-	235.155101	181.2
[M+Na-2H]-	197.115916	145.6
[M]+	176.14070142	146.8
[M]-	176.14179858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe