CID 72654

Coumarin 337

Structural Information

Molecular Formula
C16H14N2O2
SMILES
C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C#N)CCCN3C1
InChI
InChI=1S/C16H14N2O2/c17-9-12-8-11-7-10-3-1-5-18-6-2-4-13(14(10)18)15(11)20-16(12)19/h7-8H,1-6H2
InChIKey
LGDDFMCJIHJNMK-UHFFFAOYSA-N
Compound name
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

912
Patents

266.10553 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11281 167.6
[M+Na]+ 289.09475 181.7
[M+NH4]+ 284.13935 173.6
[M+K]+ 305.06869 170.2
[M-H]- 265.09825 164.5
[M+Na-2H]- 287.08020 168.4
[M]+ 266.10498 168.0
[M]- 266.10608 168.0
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