CID 6439189

Kyn 54

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

C1=CC=C(C=C1)/C=C/C2=CC(=O)OC2O

InChI

InChI=1S/C12H10O3/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9/h1-8,12,14H/b7-6+

InChIKey

BRSGPHVHVGTCQM-VOTSOKGWSA-N

Compound name

2-hydroxy-3-[(E)-2-phenylethenyl]-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 10
Patents: 202.06299 Da
Monoisotopic Mass: 1.5
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]+	203.070266	141.3
[M+Na]+	225.052208	149.8
[M-H]-	201.055714	147.8
[M+NH4]+	220.096813	160.3
[M+K]+	241.026148	147.2
[M+H-H2O]+	185.060250	135.6
[M+HCOO]-	247.061191	164.4
[M+CH3COO]-	261.076841	179.7
[M+Na-2H]-	223.037656	146.1
[M]+	202.06244142	141.4
[M]-	202.06353858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe