CID 6474901

Chembl127028

Structural Information

Molecular Formula
C17H16O3
SMILES
C1=CC=C(C=C1)CCC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C17H16O3/c18-15(9-6-13-4-2-1-3-5-13)10-7-14-8-11-16(19)17(20)12-14/h1-5,7-8,10-12,19-20H,6,9H2/b10-7+
InChIKey
LOEMUCWNSZVSGY-JXMROGBWSA-N
Compound name
(E)-1-(3,4-dihydroxyphenyl)-5-phenylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

268.10995 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11723 161.8
[M+Na]+ 291.09917 168.3
[M-H]- 267.10267 165.8
[M+NH4]+ 286.14377 176.7
[M+K]+ 307.07311 163.0
[M+H-H2O]+ 251.10721 154.6
[M+HCOO]- 313.10815 182.2
[M+CH3COO]- 327.12380 193.0
[M+Na-2H]- 289.08462 164.7
[M]+ 268.10940 161.2
[M]- 268.11050 161.2
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