CID 3083634

Clavatol

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC1=CC(=C(C(=C1O)C)O)C(=O)C

InChI

InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3

InChIKey

AMZNYVFIWCPUAY-UHFFFAOYSA-N

Compound name

1-(2,4-dihydroxy-3,5-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 40
Patents: 180.07864 Da
Monoisotopic Mass: 2.2
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]+	181.085916	135.2
[M+Na]+	203.067858	145.0
[M-H]-	179.071364	137.4
[M+NH4]+	198.112463	154.9
[M+K]+	219.041798	142.7
[M+H-H2O]+	163.075900	130.7
[M+HCOO]-	225.076841	156.3
[M+CH3COO]-	239.092491	180.0
[M+Na-2H]-	201.053306	138.0
[M]+	180.07809142	136.3
[M]-	180.07918858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe