CID 650

2,3-butanedione

Structural Information

Molecular Formula

C₄H₆O₂

SMILES

CC(=O)C(=O)C

InChI

InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

InChIKey

QSJXEFYPDANLFS-UHFFFAOYSA-N

Compound name

butane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1595
References: 100812
Patents: 86.03678 Da
Monoisotopic Mass: -1.3
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]+	87.044056	112.3
[M+Na]+	109.02600	120.5
[M-H]-	85.029504	113.2
[M+NH4]+	104.07060	136.1
[M+K]+	124.99994	121.6
[M+H-H2O]+	69.034040	108.6
[M+HCOO]-	131.03498	135.7
[M+CH3COO]-	145.05063	164.9
[M+Na-2H]-	107.01145	118.2
[M]+	86.036231	113.1
[M]-	86.037329	113.1

Literature stripe

literature stripe

Patent stripe

patents stripe