CID 69410

1,4-diacetoxybutane

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CC(=O)OCCCCOC(=O)C

InChI

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

InChIKey

XUKSWKGOQKREON-UHFFFAOYSA-N

Compound name

4-acetyloxybutyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4085
Patents: 174.0892 Da
Monoisotopic Mass: 0.7
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]+	175.09648	137.4
[M+Na]+	197.07842	144.1
[M-H]-	173.08192	137.6
[M+NH4]+	192.12302	157.8
[M+K]+	213.05236	145.0
[M+H-H2O]+	157.08646	132.4
[M+HCOO]-	219.08740	160.0
[M+CH3COO]-	233.10305	179.7
[M+Na-2H]-	195.06387	141.1
[M]+	174.08865	142.5
[M]-	174.08975	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe