CID 125334

Dchpepo

Structural Information

Molecular Formula
C13H14Cl2O4
SMILES
C1[C@@H](CC(=O)O[C@H]1CCC2=C(C=C(C=C2Cl)Cl)O)O
InChI
InChI=1S/C13H14Cl2O4/c14-7-3-11(15)10(12(17)4-7)2-1-9-5-8(16)6-13(18)19-9/h3-4,8-9,16-17H,1-2,5-6H2/t8-,9-/m0/s1
InChIKey
OJDJKUIUYOLVND-IUCAKERBSA-N
Compound name
(4S,6S)-6-[2-(2,4-dichloro-6-hydroxyphenyl)ethyl]-4-hydroxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

304.02692 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03420 163.0
[M+Na]+ 327.01614 171.9
[M-H]- 303.01964 167.4
[M+NH4]+ 322.06074 177.3
[M+K]+ 342.99008 167.0
[M+H-H2O]+ 287.02418 158.5
[M+HCOO]- 349.02512 170.9
[M+CH3COO]- 363.04077 196.9
[M+Na-2H]- 325.00159 164.1
[M]+ 304.02637 164.9
[M]- 304.02747 164.9
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