CID 11424

4-methyltropolone

Structural Information

Molecular Formula

C₈H₈O₂

SMILES

CC1=CC(=O)C(=CC=C1)O

InChI

InChI=1S/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)

InChIKey

OTXSBWFUHZIFLR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 136.05243 Da
Monoisotopic Mass: 1.4
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]+	137.05971	118.9
[M+Na]+	159.04165	126.3
[M-H]-	135.04515	123.3
[M+NH4]+	154.08625	139.2
[M+K]+	175.01559	129.4
[M+H-H2O]+	119.04969	115.4
[M+HCOO]-	181.05063	142.2
[M+CH3COO]-	195.06628	173.4
[M+Na-2H]-	157.02710	125.8
[M]+	136.05188	116.4
[M]-	136.05298	116.4

Literature stripe

literature stripe

Patent stripe

patents stripe