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
2
Annotation Hits

5
References

2140
Patents

313.1314 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 170.5
[M+Na]+ 336.12062 184.3
[M+NH4]+ 331.16522 179.0
[M+K]+ 352.09456 177.2
[M-H]- 312.12412 174.0
[M+Na-2H]- 334.10607 173.0
[M]+ 313.13085 173.5
[M]- 313.13195 173.5
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