CID 269699

1,5-dihydroxy-2,2,4,4-tetrachloro-3-pentanone

Structural Information

Molecular Formula
C5H6Cl4O3
SMILES
C(C(C(=O)C(CO)(Cl)Cl)(Cl)Cl)O
InChI
InChI=1S/C5H6Cl4O3/c6-4(7,1-10)3(12)5(8,9)2-11/h10-11H,1-2H2
InChIKey
QYNWGUFGUGQFOS-UHFFFAOYSA-N
Compound name
2,2,4,4-tetrachloro-1,5-dihydroxypentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

253.9071 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.91438 143.5
[M+Na]+ 276.89632 151.5
[M-H]- 252.89982 139.3
[M+NH4]+ 271.94092 160.0
[M+K]+ 292.87026 146.3
[M+H-H2O]+ 236.90436 143.6
[M+HCOO]- 298.90530 141.6
[M+CH3COO]- 312.92095 186.5
[M+Na-2H]- 274.88177 147.1
[M]+ 253.90655 144.1
[M]- 253.90765 144.1
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

patents stripe