CID 3020580

Butyl acetoxyacetate

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CCCCOC(=O)COC(=O)C

InChI

InChI=1S/C8H14O4/c1-3-4-5-11-8(10)6-12-7(2)9/h3-6H2,1-2H3

InChIKey

GOSQVHOQDBHYGQ-UHFFFAOYSA-N

Compound name

butyl 2-acetyloxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 174.0892 Da
Monoisotopic Mass: 1.3
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]+	175.096476	137.4
[M+Na]+	197.078418	144.1
[M-H]-	173.081924	137.6
[M+NH4]+	192.123023	157.8
[M+K]+	213.052358	145.0
[M+H-H2O]+	157.086460	132.4
[M+HCOO]-	219.087401	160.0
[M+CH3COO]-	233.103051	179.7
[M+Na-2H]-	195.063866	141.1
[M]+	174.08865142	142.5
[M]-	174.08974858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe