CID 141827

1,2-cyclobutanedione

Structural Information

Molecular Formula

C₄H₄O₂

SMILES

C1CC(=O)C1=O

InChI

InChI=1S/C4H4O2/c5-3-1-2-4(3)6/h1-2H2

InChIKey

QDMRCCGQLCIMLG-UHFFFAOYSA-N

Compound name

cyclobutane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 565
Patents: 84.021126 Da
Monoisotopic Mass: -0.8
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]+	85.028402	106.1
[M+Na]+	107.01034	114.0
[M-H]-	83.013850	110.4
[M+NH4]+	102.05495	123.7
[M+K]+	122.98428	117.1
[M+H-H2O]+	67.018386	97.4
[M+HCOO]-	129.01933	129.8
[M+CH3COO]-	143.03498	166.3
[M+Na-2H]-	104.99579	113.8
[M]+	84.020577	114.4
[M]-	84.021675	114.4

Literature stripe

literature stripe

Patent stripe

patents stripe