CID 44549953

Oct-7-yne-2,4-dione

Structural Information

Molecular Formula

C₈H₁₀O₂

SMILES

CC(=O)CC(=O)CCC#C

InChI

InChI=1S/C8H10O2/c1-3-4-5-8(10)6-7(2)9/h1H,4-6H2,2H3

InChIKey

JPJOLOMJDMZHBY-UHFFFAOYSA-N

Compound name

oct-7-yne-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 138.06808 Da
Monoisotopic Mass: 0.3
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]+	139.075356	128.0
[M+Na]+	161.057298	137.1
[M-H]-	137.060804	127.9
[M+NH4]+	156.101903	147.4
[M+K]+	177.031238	135.7
[M+H-H2O]+	121.065340	117.7
[M+HCOO]-	183.066281	144.8
[M+CH3COO]-	197.081931	184.1
[M+Na-2H]-	159.042746	131.4
[M]+	138.06753142	124.4
[M]-	138.06862858	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe