CID 49803605

(3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one

Structural Information

Molecular Formula

C₁₂H₁₅ClO₄

SMILES

CCCCCC(=O)C1=C(C(=C(C=C1O)O)Cl)O

InChI

InChI=1S/C12H15ClO4/c1-2-3-4-5-7(14)10-8(15)6-9(16)11(13)12(10)17/h6,15-17H,2-5H2,1H3

InChIKey

OTRYFPNTAFPSBU-UHFFFAOYSA-N

Compound name

1-(3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 258.0659 Da
Monoisotopic Mass: 3.6
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]+	259.07318	153.3
[M+Na]+	281.05512	162.4
[M-H]-	257.05862	153.6
[M+NH4]+	276.09972	169.9
[M+K]+	297.02906	157.4
[M+H-H2O]+	241.06316	149.3
[M+HCOO]-	303.06410	168.0
[M+CH3COO]-	317.07975	189.6
[M+Na-2H]-	279.04057	154.2
[M]+	258.06535	156.8
[M]-	258.06645	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe