CID 162422387

Hydroxyclavatol

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

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

InChI

InChI=1S/C10H12O4/c1-5-3-7(6(2)12)10(14)8(4-11)9(5)13/h3,11,13-14H,4H2,1-2H3

InChIKey

NZEIRBAZKZISJD-UHFFFAOYSA-N

Compound name

1-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylphenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.07356 Da
Monoisotopic Mass: 1.5
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]+	197.080836	139.3
[M+Na]+	219.062778	148.5
[M-H]-	195.066284	140.0
[M+NH4]+	214.107383	157.4
[M+K]+	235.036718	145.9
[M+H-H2O]+	179.070820	134.7
[M+HCOO]-	241.071761	159.0
[M+CH3COO]-	255.087411	179.8
[M+Na-2H]-	217.048226	141.5
[M]+	196.07301142	140.0
[M]-	196.07410858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe