CID 417946

Nsc96595

Structural Information

Molecular Formula
C21H20O6
SMILES
CCOC(=O)C(C(=O)OCC)C1(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3
InChI
InChI=1S/C21H20O6/c1-3-25-19(23)17(20(24)26-4-2)21(14-10-6-5-7-11-14)16-13-9-8-12-15(16)18(22)27-21/h5-13,17H,3-4H2,1-2H3
InChIKey
MLGVTZDVICZQDP-UHFFFAOYSA-N
Compound name
diethyl 2-(3-oxo-1-phenyl-2-benzofuran-1-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12598 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 186.1
[M+Na]+ 391.11520 192.2
[M-H]- 367.11870 194.2
[M+NH4]+ 386.15980 201.2
[M+K]+ 407.08914 191.3
[M+H-H2O]+ 351.12324 179.1
[M+HCOO]- 413.12418 205.0
[M+CH3COO]- 427.13983 214.2
[M+Na-2H]- 389.10065 187.4
[M]+ 368.12543 191.9
[M]- 368.12653 191.9
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

No patent data available for this compound.