CID 18407654

Schembl622814

Structural Information

Molecular Formula
C6H5ClO4
SMILES
C1=C(OC(=C(C1=O)O)Cl)CO
InChI
InChI=1S/C6H5ClO4/c7-6-5(10)4(9)1-3(2-8)11-6/h1,8,10H,2H2
InChIKey
FYTJHNOHCUAWLS-UHFFFAOYSA-N
Compound name
2-chloro-3-hydroxy-6-(hydroxymethyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

68
Patents

175.98764 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.994916 126.6
[M+Na]+ 198.976858 138.2
[M-H]- 174.980364 129.6
[M+NH4]+ 194.021463 145.8
[M+K]+ 214.950798 135.8
[M+H-H2O]+ 158.984900 123.1
[M+HCOO]- 220.985841 144.8
[M+CH3COO]- 235.001491 171.9
[M+Na-2H]- 196.962306 134.1
[M]+ 175.98709142 130.6
[M]- 175.98818858 130.6
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