CID 104639

53911-68-5

Structural Information

Molecular Formula
C11H9ClO3
SMILES
C1C(CC(=O)OC1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2
InChIKey
OCZRLOJECISNAO-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)oxane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

224.02402 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03130 143.7
[M+Na]+ 247.01324 152.7
[M-H]- 223.01674 151.2
[M+NH4]+ 242.05784 161.6
[M+K]+ 262.98718 149.9
[M+H-H2O]+ 207.02128 138.1
[M+HCOO]- 269.02222 160.4
[M+CH3COO]- 283.03787 185.8
[M+Na-2H]- 244.99869 148.8
[M]+ 224.02347 144.3
[M]- 224.02457 144.3
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.