CID 97083

1,3-bis(4-chlorophenyl)-1,3-propanedione

Structural Information

Molecular Formula
C15H10Cl2O2
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H10Cl2O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2
InChIKey
DNXKZJFMYKDQNL-UHFFFAOYSA-N
Compound name
1,3-bis(4-chlorophenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

550
Patents

292.0058 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.01308 159.5
[M+Na]+ 314.99502 168.7
[M-H]- 290.99852 165.7
[M+NH4]+ 310.03962 176.1
[M+K]+ 330.96896 162.4
[M+H-H2O]+ 275.00306 153.9
[M+HCOO]- 337.00400 172.8
[M+CH3COO]- 351.01965 199.6
[M+Na-2H]- 312.98047 162.1
[M]+ 292.00525 163.6
[M]- 292.00635 163.6
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