CID 6435658

2-(3,4-dichlorobenzylidene)-1-phenyl-1,3-butanedione

Structural Information

Molecular Formula
C17H12Cl2O2
SMILES
CC(=O)/C(=C\C1=CC(=C(C=C1)Cl)Cl)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H12Cl2O2/c1-11(20)14(17(21)13-5-3-2-4-6-13)9-12-7-8-15(18)16(19)10-12/h2-10H,1H3/b14-9+
InChIKey
YVHUCSJCKCLJEF-NTEUORMPSA-N
Compound name
(2E)-2-[(3,4-dichlorophenyl)methylidene]-1-phenylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.02142 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.02870 166.9
[M+Na]+ 341.01064 175.4
[M-H]- 317.01414 173.0
[M+NH4]+ 336.05524 182.5
[M+K]+ 356.98458 168.5
[M+H-H2O]+ 301.01868 161.3
[M+HCOO]- 363.01962 178.9
[M+CH3COO]- 377.03527 204.8
[M+Na-2H]- 338.99609 167.5
[M]+ 318.02087 170.5
[M]- 318.02197 170.5
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.