CID 40452

Moniliformin

Structural Information

Molecular Formula

C₄H₂O₃

SMILES

C1=C(C(=O)C1=O)O

InChI

InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H

InChIKey

KGPQKNJSZNXOPV-UHFFFAOYSA-N

Compound name

3-hydroxycyclobut-3-ene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 231
References: 10106
Patents: 98.0004 Da
Monoisotopic Mass: -0.6
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]+	99.007676	107.3
[M+Na]+	120.98962	117.4
[M-H]-	96.993124	111.1
[M+NH4]+	116.03422	124.0
[M+K]+	136.96356	119.6
[M+H-H2O]+	80.997660	98.5
[M+HCOO]-	142.99860	132.4
[M+CH3COO]-	157.01425	166.1
[M+Na-2H]-	118.97507	115.4
[M]+	97.999851	118.2
[M]-	98.000949	118.2

Literature stripe

literature stripe

Patent stripe

patents stripe