CID 21116775

Schembl27131753

Structural Information

Molecular Formula

C₁₃H₂₈O₄

SMILES

CCCCOCC(C)OCC(C)OC(CC)O

InChI

InChI=1S/C13H28O4/c1-5-7-8-15-9-11(3)16-10-12(4)17-13(14)6-2/h11-14H,5-10H2,1-4H3

InChIKey

ZIMJLRMRJIBBBN-UHFFFAOYSA-N

Compound name

1-[1-(1-butoxypropan-2-yloxy)propan-2-yloxy]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.19876 Da
Monoisotopic Mass: 2.3
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]+	249.206036	164.8
[M+Na]+	271.187978	167.9
[M-H]-	247.191484	162.4
[M+NH4]+	266.232583	181.3
[M+K]+	287.161918	168.3
[M+H-H2O]+	231.196020	158.8
[M+HCOO]-	293.196961	182.7
[M+CH3COO]-	307.212611	196.0
[M+Na-2H]-	269.173426	163.7
[M]+	248.19821142	170.6
[M]-	248.19930858	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe