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

literature stripe

Patent stripe

patents stripe