CID 74095

3-butenyl acetate

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(=O)OCCC=C

InChI

InChI=1S/C6H10O2/c1-3-4-5-8-6(2)7/h3H,1,4-5H2,2H3

InChIKey

IEKXSSZASGLISC-UHFFFAOYSA-N

Compound name

but-3-enyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1615
Patents: 114.06808 Da
Monoisotopic Mass: 1.2
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]+	115.07536	121.9
[M+Na]+	137.05730	129.6
[M-H]-	113.06080	122.5
[M+NH4]+	132.10190	144.8
[M+K]+	153.03124	129.7
[M+H-H2O]+	97.065340	117.7
[M+HCOO]-	159.06628	145.7
[M+CH3COO]-	173.08193	169.5
[M+Na-2H]-	135.04275	128.0
[M]+	114.06753	124.1
[M]-	114.06863	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe