CID 113733

1,3-dibutoxy-2-propanol acetate

Structural Information

Molecular Formula

C₁₃H₂₆O₄

SMILES

CCCCOCC(COCCCC)OC(=O)C

InChI

InChI=1S/C13H26O4/c1-4-6-8-15-10-13(17-12(3)14)11-16-9-7-5-2/h13H,4-11H2,1-3H3

InChIKey

WAUDIBKITGHWMS-UHFFFAOYSA-N

Compound name

1,3-dibutoxypropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.1831 Da
Monoisotopic Mass: 2.4
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]+	247.19038	160.4
[M+Na]+	269.17232	168.1
[M+NH4]+	264.21692	165.8
[M+K]+	285.14626	163.1
[M-H]-	245.17582	158.0
[M+Na-2H]-	267.15777	161.1
[M]+	246.18255	160.4
[M]-	246.18365	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe