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]+ 355.154006 182.6
[M+Na]+ 377.135948 189.9
[M-H]- 353.139454 190.0
[M+NH4]+ 372.180553 198.3
[M+K]+ 393.109888 187.1
[M+H-H2O]+ 337.143990 174.2
[M+HCOO]- 399.144931 201.6
[M+CH3COO]- 413.160581 214.6
[M+Na-2H]- 375.121396 185.5
[M]+ 354.14618142 186.8
[M]- 354.14727858 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.