CID 36917

3-hydroxytropolone

Structural Information

Molecular Formula

C₇H₆O₃

SMILES

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

InChI

InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)

InChIKey

ABNPYUDYGCGOTK-UHFFFAOYSA-N

Compound name

2,3-dihydroxycyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 110
Patents: 138.0317 Da
Monoisotopic Mass: 0.8
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]+	139.03898	118.7
[M+Na]+	161.02092	126.0
[M-H]-	137.02442	121.8
[M+NH4]+	156.06552	138.1
[M+K]+	176.99486	129.1
[M+H-H2O]+	121.02896	115.2
[M+HCOO]-	183.02990	141.0
[M+CH3COO]-	197.04555	170.1
[M+Na-2H]-	159.00637	125.5
[M]+	138.03115	115.5
[M]-	138.03225	115.5

Literature stripe

literature stripe

Patent stripe

patents stripe