CID 24987039

3-[1-(3-hydroxy-4-methoxyphenyl)-meth-(e)-ylidene]-6-methyl-chroman-4-one

Structural Information

Molecular Formula
C18H16O4
SMILES
CC1=CC2=C(C=C1)OC/C(=C\C3=CC(=C(C=C3)OC)O)/C2=O
InChI
InChI=1S/C18H16O4/c1-11-3-5-16-14(7-11)18(20)13(10-22-16)8-12-4-6-17(21-2)15(19)9-12/h3-9,19H,10H2,1-2H3/b13-8+
InChIKey
BZCADTHMZLYKAR-MDWZMJQESA-N
Compound name
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

16
Patents

296.10486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 166.7
[M+Na]+ 319.09408 175.6
[M-H]- 295.09758 174.1
[M+NH4]+ 314.13868 181.4
[M+K]+ 335.06802 172.1
[M+H-H2O]+ 279.10212 159.1
[M+HCOO]- 341.10306 185.3
[M+CH3COO]- 355.11871 202.2
[M+Na-2H]- 317.07953 170.7
[M]+ 296.10431 168.1
[M]- 296.10541 168.1
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