CID 101043073

2897-71-4

Structural Information

Molecular Formula
C21H22O5
SMILES
CCC1(CCC(=O)C2=CC(=C(C=C21)OC)OC)C(=O)OC3=CC=CC=C3
InChI
InChI=1S/C21H22O5/c1-4-21(20(23)26-14-8-6-5-7-9-14)11-10-17(22)15-12-18(24-2)19(25-3)13-16(15)21/h5-9,12-13H,4,10-11H2,1-3H3
InChIKey
UBVYCJNIIRFHSW-UHFFFAOYSA-N
Compound name
phenyl 1-ethyl-6,7-dimethoxy-4-oxo-2,3-dihydronaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.14673 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 182.6
[M+Na]+ 377.13595 189.9
[M-H]- 353.13945 190.0
[M+NH4]+ 372.18055 198.3
[M+K]+ 393.10989 187.1
[M+H-H2O]+ 337.14399 174.2
[M+HCOO]- 399.14493 201.6
[M+CH3COO]- 413.16058 214.6
[M+Na-2H]- 375.12140 185.5
[M]+ 354.14618 186.8
[M]- 354.14728 186.8
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

No patent data available for this compound.