CID 5709436

2'-hydroxy-3,4,5-trimethoxychalcone

Structural Information

Molecular Formula
C18H18O5
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC=CC=C2O
InChI
InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3/b9-8+
InChIKey
SRSBUHVXNLHWHU-CMDGGOBGSA-N
Compound name
(E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

14
Patents

314.11542 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 170.9
[M+Na]+ 337.10464 178.9
[M-H]- 313.10814 176.8
[M+NH4]+ 332.14924 185.0
[M+K]+ 353.07858 175.8
[M+H-H2O]+ 297.11268 163.0
[M+HCOO]- 359.11362 192.8
[M+CH3COO]- 373.12927 205.2
[M+Na-2H]- 335.09009 172.5
[M]+ 314.11487 176.2
[M]- 314.11597 176.2
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