CID 394847

Nsc698806

Structural Information

Molecular Formula
C20H16N2O2
SMILES
C=CCC1(C(=O)C2=CC=CN2C3=C(O1)C=CC=N3)C4=CC=CC=C4
InChI
InChI=1S/C20H16N2O2/c1-2-12-20(15-8-4-3-5-9-15)18(23)16-10-7-14-22(16)19-17(24-20)11-6-13-21-19/h2-11,13-14H,1,12H2
InChIKey
JWNONRJUZTZGAD-UHFFFAOYSA-N
Compound name
8-phenyl-8-prop-2-enyl-9-oxa-2,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1212 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12848 175.5
[M+Na]+ 339.11042 184.9
[M-H]- 315.11392 183.6
[M+NH4]+ 334.15502 190.8
[M+K]+ 355.08436 182.3
[M+H-H2O]+ 299.11846 166.9
[M+HCOO]- 361.11940 193.5
[M+CH3COO]- 375.13505 186.6
[M+Na-2H]- 337.09587 180.8
[M]+ 316.12065 174.8
[M]- 316.12175 174.8
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.