CID 128335

G2201-c

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C1=CC(=O)C(C1=O)(CO)O

InChI

InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2

InChIKey

ASRUSYCVDJKOBU-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(hydroxymethyl)cyclopent-4-ene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 142.02661 Da
Monoisotopic Mass: -0.9
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]+	143.033886	122.9
[M+Na]+	165.015828	132.8
[M-H]-	141.019334	124.8
[M+NH4]+	160.060433	147.1
[M+K]+	180.989768	131.1
[M+H-H2O]+	125.023870	119.9
[M+HCOO]-	187.024811	145.9
[M+CH3COO]-	201.040461	165.7
[M+Na-2H]-	163.001276	128.7
[M]+	142.02606142	122.7
[M]-	142.02715858	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe