CID 14412554

2,3-dihydroxy-2,4-cyclopentadien-1-one

Structural Information

Molecular Formula

C₅H₄O₃

SMILES

C1=CC(=O)C(=C1O)O

InChI

InChI=1S/C5H4O3/c6-3-1-2-4(7)5(3)8/h1-2H,(H2,6,7,8)

InChIKey

RUOZZXHSVNXNKB-UHFFFAOYSA-N

Compound name

2,3-dihydroxycyclopenta-2,4-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 112.016045 Da
Monoisotopic Mass: 0.0
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]+	113.023321	115.8
[M+Na]+	135.005263	126.0
[M-H]-	111.008769	117.9
[M+NH4]+	130.049868	139.4
[M+K]+	150.979203	124.4
[M+H-H2O]+	95.013305	112.0
[M+HCOO]-	157.014246	140.2
[M+CH3COO]-	171.029896	161.5
[M+Na-2H]-	132.990711	121.7
[M]+	112.01549642	115.6
[M]-	112.01659358	115.6

Literature stripe

literature stripe

Patent stripe

patents stripe