CID 487985

Chembl93672

Structural Information

Molecular Formula
C11H8Cl2O3
SMILES
C1=CC(=C(C=C1C2=CC(OC2=O)CO)Cl)Cl
InChI
InChI=1S/C11H8Cl2O3/c12-9-2-1-6(3-10(9)13)8-4-7(5-14)16-11(8)15/h1-4,7,14H,5H2
InChIKey
HZSJOQGYIUOZOW-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenyl)-2-(hydroxymethyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

257.98505 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99233 151.6
[M+Na]+ 280.97427 163.0
[M-H]- 256.97777 157.9
[M+NH4]+ 276.01887 170.2
[M+K]+ 296.94821 158.1
[M+H-H2O]+ 240.98231 147.7
[M+HCOO]- 302.98325 164.9
[M+CH3COO]- 316.99890 189.1
[M+Na-2H]- 278.95972 154.2
[M]+ 257.98450 156.1
[M]- 257.98560 156.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe