CID 102115407

Citreovirone

Structural Information

Molecular Formula
C12H14Cl2O4
SMILES
COC1=CC(=CC(=C1)O)CC(=O)CC(C(Cl)Cl)O
InChI
InChI=1S/C12H14Cl2O4/c1-18-10-4-7(2-8(15)5-10)3-9(16)6-11(17)12(13)14/h2,4-5,11-12,15,17H,3,6H2,1H3
InChIKey
ASUNQAFARHTUFP-UHFFFAOYSA-N
Compound name
5,5-dichloro-4-hydroxy-1-(3-hydroxy-5-methoxyphenyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.02692 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.03420 159.5
[M+Na]+ 315.01614 171.0
[M+NH4]+ 310.06074 165.9
[M+K]+ 330.99008 166.1
[M-H]- 291.01964 158.9
[M+Na-2H]- 313.00159 163.1
[M]+ 292.02637 161.3
[M]- 292.02747 161.3
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.