CID 5363433

1,3-butadienyl acetate, (1e)-

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC(=O)O/C=C/C=C

InChI

InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3/b5-4+

InChIKey

NMQQBXHZBNUXGJ-SNAWJCMRSA-N

Compound name

[(1E)-buta-1,3-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 7294
Patents: 112.05243 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]+	113.05971	120.4
[M+Na]+	135.04165	128.5
[M-H]-	111.04515	121.0
[M+NH4]+	130.08625	143.4
[M+K]+	151.01559	128.0
[M+H-H2O]+	95.049690	116.4
[M+HCOO]-	157.05063	144.4
[M+CH3COO]-	171.06628	167.8
[M+Na-2H]-	133.02710	126.5
[M]+	112.05188	121.8
[M]-	112.05298	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe