CID 60572

Schembl466370

Structural Information

Molecular Formula
C12H11ClO4
SMILES
COC1=CC(=O)OC1C(C2=CC=CC=C2Cl)O
InChI
InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3
InChIKey
ICDNYWJQGWNLFP-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

38
References

502
Patents

254.03459 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04187 152.1
[M+Na]+ 277.02381 161.5
[M-H]- 253.02731 158.9
[M+NH4]+ 272.06841 170.0
[M+K]+ 292.99775 158.7
[M+H-H2O]+ 237.03185 147.1
[M+HCOO]- 299.03279 169.6
[M+CH3COO]- 313.04844 189.2
[M+Na-2H]- 275.00926 154.6
[M]+ 254.03404 156.4
[M]- 254.03514 156.4
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.