CID 3611

Hinokitiol

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

InChIKey

FUWUEFKEXZQKKA-UHFFFAOYSA-N

Compound name

2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 247
References: 21416
Patents: 164.08372 Da
Monoisotopic Mass: 2.1
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]+	165.09100	130.1
[M+Na]+	187.07294	140.7
[M+NH4]+	182.11754	137.5
[M+K]+	203.04688	137.1
[M-H]-	163.07644	131.3
[M+Na-2H]-	185.05839	136.3
[M]+	164.08317	131.9
[M]-	164.08427	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe