CID 10789

Tropolone

Structural Information

Molecular Formula

C₇H₆O₂

SMILES

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

InChI

InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)

InChIKey

MDYOLVRUBBJPFM-UHFFFAOYSA-N

Compound name

2-hydroxycyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 901
References: 9593
Patents: 122.03678 Da
Monoisotopic Mass: 0.5
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]+	123.04406	115.4
[M+Na]+	145.02600	122.2
[M-H]-	121.02950	119.5
[M+NH4]+	140.07060	135.8
[M+K]+	160.99994	125.4
[M+H-H2O]+	105.03404	111.8
[M+HCOO]-	167.03498	138.9
[M+CH3COO]-	181.05063	169.5
[M+Na-2H]-	143.01145	123.3
[M]+	122.03623	112.1
[M]-	122.03733	112.1

Literature stripe

literature stripe

Patent stripe

patents stripe