CID 87991

1,1-dibutoxyacetone

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCOC(C(=O)C)OCCCC

InChI

InChI=1S/C11H22O3/c1-4-6-8-13-11(10(3)12)14-9-7-5-2/h11H,4-9H2,1-3H3

InChIKey

HCSCGYDLFNSHLE-UHFFFAOYSA-N

Compound name

1,1-dibutoxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 202.15689 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]+	203.164166	150.1
[M+Na]+	225.146108	155.1
[M-H]-	201.149614	149.7
[M+NH4]+	220.190713	169.3
[M+K]+	241.120048	155.3
[M+H-H2O]+	185.154150	144.6
[M+HCOO]-	247.155091	171.3
[M+CH3COO]-	261.170741	189.0
[M+Na-2H]-	223.131556	152.1
[M]+	202.15634142	155.7
[M]-	202.15743858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe