CID 5281293

Cephalocerone

Structural Information

Molecular Formula

C₁₆H₁₀O₅

SMILES

C1OC2=C(O1)C3=C(C=C2O)O/C(=C\C4=CC=CC=C4)/C3=O

InChI

InChI=1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6-

InChIKey

KLYHONUCJQKOKE-SDQBBNPISA-N

Compound name

(7Z)-7-benzylidene-4-hydroxyfuro[2,3-g][1,3]benzodioxol-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 282.05283 Da
Monoisotopic Mass: 3.1
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]+	283.06011	158.5
[M+Na]+	305.04205	168.7
[M-H]-	281.04555	168.7
[M+NH4]+	300.08665	175.5
[M+K]+	321.01599	167.4
[M+H-H2O]+	265.05009	154.6
[M+HCOO]-	327.05103	177.4
[M+CH3COO]-	341.06668	172.1
[M+Na-2H]-	303.02750	163.0
[M]+	282.05228	162.1
[M]-	282.05338	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe