CID 72653

Coumarin 314

Structural Information

Molecular Formula
C18H19NO4
SMILES
CCOC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3
InChI
InChI=1S/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3
InChIKey
VMJKUPWQKZFFCX-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1972
Patents

313.1314 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.138676 169.7
[M+Na]+ 336.120618 176.5
[M-H]- 312.124124 173.6
[M+NH4]+ 331.165223 184.6
[M+K]+ 352.094558 173.8
[M+H-H2O]+ 296.128660 160.7
[M+HCOO]- 358.129601 182.3
[M+CH3COO]- 372.145251 179.8
[M+Na-2H]- 334.106066 175.4
[M]+ 313.13085142 171.0
[M]- 313.13194858 171.0
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

patents stripe