CID 13177

1,2-diacetylethylene

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

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

InChI

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

InChIKey

OTSKZNVDZOOHRX-UHFFFAOYSA-N

Compound name

hex-3-ene-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 549
Patents: 112.05243 Da
Monoisotopic Mass: -0.1
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	120.2
[M+Na]+	135.04165	128.1
[M-H]-	111.04515	120.9
[M+NH4]+	130.08625	143.1
[M+K]+	151.01559	127.9
[M+H-H2O]+	95.049690	116.2
[M+HCOO]-	157.05063	143.2
[M+CH3COO]-	171.06628	169.4
[M+Na-2H]-	133.02710	125.1
[M]+	112.05188	121.0
[M]-	112.05298	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe