CID 6447970

Brn 5596289

Structural Information

Molecular Formula
C17H15ClO5
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC(=CC(=C2O)CO)Cl)O
InChI
InChI=1S/C17H15ClO5/c1-23-16-5-3-10(6-15(16)21)2-4-14(20)13-8-12(18)7-11(9-19)17(13)22/h2-8,19,21-22H,9H2,1H3/b4-2+
InChIKey
YDMLSWGHUZRJJO-DUXPYHPUSA-N
Compound name
(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0608 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06808 171.9
[M+Na]+ 357.05002 181.1
[M-H]- 333.05352 175.5
[M+NH4]+ 352.09462 185.0
[M+K]+ 373.02396 175.0
[M+H-H2O]+ 317.05806 166.1
[M+HCOO]- 379.05900 186.7
[M+CH3COO]- 393.07465 202.7
[M+Na-2H]- 355.03547 172.1
[M]+ 334.06025 175.9
[M]- 334.06135 175.9
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.