CID 154699798

Ns00117531

Structural Information

Molecular Formula
C12H11ClO5
SMILES
COC1=CC(=O)OC1C(C2=C(C=CC(=C2)O)Cl)O
InChI
InChI=1S/C12H11ClO5/c1-17-9-5-10(15)18-12(9)11(16)7-4-6(14)2-3-8(7)13/h2-5,11-12,14,16H,1H3
InChIKey
MNRQDBBYFMHYCB-UHFFFAOYSA-N
Compound name
2-[(2-chloro-5-hydroxyphenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0295 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03678 154.5
[M+Na]+ 293.01872 164.1
[M-H]- 269.02222 160.3
[M+NH4]+ 288.06332 171.2
[M+K]+ 308.99266 161.2
[M+H-H2O]+ 253.02676 149.9
[M+HCOO]- 315.02770 170.6
[M+CH3COO]- 329.04335 190.4
[M+Na-2H]- 291.00417 156.1
[M]+ 270.02895 158.8
[M]- 270.03005 158.8
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

No patent data available for this compound.