CID 5319688

3-deoxysappanchalcone

Structural Information

Molecular Formula
C16H14O4
SMILES
COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
InChIKey
PACBGANPVNHGNP-RUDMXATFSA-N
Compound name
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

50
Patents

270.0892 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.096476 159.8
[M+Na]+ 293.078418 167.5
[M-H]- 269.081924 164.4
[M+NH4]+ 288.123023 174.8
[M+K]+ 309.052358 163.2
[M+H-H2O]+ 253.086460 152.8
[M+HCOO]- 315.087401 180.8
[M+CH3COO]- 329.103051 193.4
[M+Na-2H]- 291.063866 162.6
[M]+ 270.08865142 160.7
[M]- 270.08974858 160.7
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

patents stripe