CID 49803603

(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-)

Structural Information

Molecular Formula

C₁₂H₁₄Cl₂O₄

SMILES

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

InChI

InChI=1S/C12H14Cl2O4/c1-2-3-4-5-6(15)7-10(16)8(13)12(18)9(14)11(7)17/h16-18H,2-5H2,1H3

InChIKey

WLWLDMLTAFSEDI-UHFFFAOYSA-N

Compound name

1-(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 292.02692 Da
Monoisotopic Mass: 4.3
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]+	293.03420	156.7
[M+Na]+	315.01614	167.1
[M-H]-	291.01964	156.9
[M+NH4]+	310.06074	172.7
[M+K]+	330.99008	160.9
[M+H-H2O]+	275.02418	154.1
[M+HCOO]-	337.02512	166.5
[M+CH3COO]-	351.04077	195.5
[M+Na-2H]-	313.00159	156.5
[M]+	292.02637	161.7
[M]-	292.02747	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe