CID 5319813

3'-o-methylviolanone

Structural Information

Molecular Formula
C18H18O6
SMILES
COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)OC
InChI
InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3
InChIKey
IFIRIIBDWLSFFH-UHFFFAOYSA-N
Compound name
7-hydroxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

330.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 173.4
[M+Na]+ 353.09957 182.3
[M-H]- 329.10307 181.1
[M+NH4]+ 348.14417 186.7
[M+K]+ 369.07351 181.0
[M+H-H2O]+ 313.10761 165.3
[M+HCOO]- 375.10855 192.0
[M+CH3COO]- 389.12420 209.4
[M+Na-2H]- 351.08502 176.9
[M]+ 330.10980 178.9
[M]- 330.11090 178.9
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