CID 112798

Tributyl orthopropionate

Structural Information

Molecular Formula

C₁₅H₃₂O₃

SMILES

CCCCOC(CC)(OCCCC)OCCCC

InChI

InChI=1S/C15H32O3/c1-5-9-12-16-15(8-4,17-13-10-6-2)18-14-11-7-3/h5-14H2,1-4H3

InChIKey

BQIKKNNMJKMBEQ-UHFFFAOYSA-N

Compound name

1-(1,1-dibutoxypropoxy)butane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 126
Patents: 260.23514 Da
Monoisotopic Mass: 4.5
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]+	261.24242	169.5
[M+Na]+	283.22436	173.4
[M-H]-	259.22786	168.3
[M+NH4]+	278.26896	186.7
[M+K]+	299.19830	172.6
[M+H-H2O]+	243.23240	163.6
[M+HCOO]-	305.23334	189.5
[M+CH3COO]-	319.24899	200.6
[M+Na-2H]-	281.20981	172.5
[M]+	260.23459	178.2
[M]-	260.23569	178.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe