CID 209108

2-(3,4,5-trimethoxyphenyl)-1,3-indandione

Structural Information

Molecular Formula
C18H16O5
SMILES
COC1=CC(=CC(=C1OC)OC)C2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H16O5/c1-21-13-8-10(9-14(22-2)18(13)23-3)15-16(19)11-6-4-5-7-12(11)17(15)20/h4-9,15H,1-3H3
InChIKey
HXYXFQRJJLENLX-UHFFFAOYSA-N
Compound name
2-(3,4,5-trimethoxyphenyl)indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

312.09976 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 168.1
[M+Na]+ 335.08898 178.7
[M-H]- 311.09248 177.0
[M+NH4]+ 330.13358 186.2
[M+K]+ 351.06292 175.6
[M+H-H2O]+ 295.09702 161.4
[M+HCOO]- 357.09796 191.5
[M+CH3COO]- 371.11361 207.8
[M+Na-2H]- 333.07443 169.8
[M]+ 312.09921 174.9
[M]- 312.10031 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe