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

54
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

literature stripe

Patent stripe

patents stripe