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

1
Patents

292.02692 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.