CID 6479052

Chembl2332165

Structural Information

Molecular Formula
C17H13ClO3
SMILES
C1=CC=C(C(=C1)/C(=C/C(=O)/C=C/C2=CC=C(C=C2)Cl)/O)O
InChI
InChI=1S/C17H13ClO3/c18-13-8-5-12(6-9-13)7-10-14(19)11-17(21)15-3-1-2-4-16(15)20/h1-11,20-21H/b10-7+,17-11-
InChIKey
PHYZKKJYIQUNSG-RMTJHLMQSA-N
Compound name
(1Z,4E)-5-(4-chlorophenyl)-1-hydroxy-1-(2-hydroxyphenyl)penta-1,4-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

300.05533 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.06261 166.4
[M+Na]+ 323.04455 173.8
[M-H]- 299.04805 170.4
[M+NH4]+ 318.08915 180.8
[M+K]+ 339.01849 166.6
[M+H-H2O]+ 283.05259 160.3
[M+HCOO]- 345.05353 181.5
[M+CH3COO]- 359.06918 196.2
[M+Na-2H]- 321.03000 167.7
[M]+ 300.05478 166.7
[M]- 300.05588 166.7
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

No patent data available for this compound.