CID 54680481

Nsc219891

Structural Information

Molecular Formula
C21H20O6
SMILES
CC(=O)CC(C1=CC(=C(C=C1)OC)OC)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C21H20O6/c1-12(22)10-15(13-8-9-17(25-2)18(11-13)26-3)19-20(23)14-6-4-5-7-16(14)27-21(19)24/h4-9,11,15,23H,10H2,1-3H3
InChIKey
AAMIVUBVHCMYOS-UHFFFAOYSA-N
Compound name
3-[1-(3,4-dimethoxyphenyl)-3-oxobutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

368.12598 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 184.6
[M+Na]+ 391.11520 192.7
[M-H]- 367.11870 192.2
[M+NH4]+ 386.15980 195.9
[M+K]+ 407.08914 191.1
[M+H-H2O]+ 351.12324 175.9
[M+HCOO]- 413.12418 203.1
[M+CH3COO]- 427.13983 217.5
[M+Na-2H]- 389.10065 186.6
[M]+ 368.12543 191.4
[M]- 368.12653 191.4
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

No patent data available for this compound.