CID 47625

Antibiotic xk-100

Structural Information

Molecular Formula

C₈H₈O₃

SMILES

COC1=CC(=O)C(=CC=C1)O

InChI

InChI=1S/C8H8O3/c1-11-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)

InChIKey

LCPIUODQEAEATK-UHFFFAOYSA-N

Compound name

2-hydroxy-6-methoxycyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 152.04735 Da
Monoisotopic Mass: 1.1
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]+	153.05463	124.6
[M+Na]+	175.03657	135.5
[M+NH4]+	170.08117	131.9
[M+K]+	191.01051	132.0
[M-H]-	151.04007	125.6
[M+Na-2H]-	173.02202	131.2
[M]+	152.04680	126.4
[M]-	152.04790	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe