CID 79140

1,3-butanediol diacetate

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CC(CCOC(=O)C)OC(=O)C

InChI

InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3

InChIKey

MPAGVACEWQNVQO-UHFFFAOYSA-N

Compound name

3-acetyloxybutyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7105
Patents: 174.0892 Da
Monoisotopic Mass: 0.8
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	143.8
[M-H]-	173.08192	137.7
[M+NH4]+	192.12302	157.7
[M+K]+	213.05236	145.2
[M+H-H2O]+	157.08646	132.5
[M+HCOO]-	219.08740	159.0
[M+CH3COO]-	233.10305	180.6
[M+Na-2H]-	195.06387	139.8
[M]+	174.08865	141.8
[M]-	174.08975	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe