CID 487986

4-(3-chlorophenyl)-2-(hydroxymethyl)-2h-furan-5-one

Structural Information

Molecular Formula
C11H9ClO3
SMILES
C1=CC(=CC(=C1)Cl)C2=CC(OC2=O)CO
InChI
InChI=1S/C11H9ClO3/c12-8-3-1-2-7(4-8)10-5-9(6-13)15-11(10)14/h1-5,9,13H,6H2
InChIKey
ITTNHAYNIJIORW-UHFFFAOYSA-N
Compound name
4-(3-chlorophenyl)-2-(hydroxymethyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

224.02402 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03130 144.8
[M+Na]+ 247.01324 155.0
[M-H]- 223.01674 151.5
[M+NH4]+ 242.05784 164.1
[M+K]+ 262.98718 151.4
[M+H-H2O]+ 207.02128 140.0
[M+HCOO]- 269.02222 163.3
[M+CH3COO]- 283.03787 183.2
[M+Na-2H]- 244.99869 148.9
[M]+ 224.02347 147.8
[M]- 224.02457 147.8
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.