CID 456243

400008-99-3

Structural Information

Molecular Formula
C19H16N2O2
SMILES
CC[C@@]1(C(=O)C2=CC=CN2C3=C(O1)C=CC=N3)C4=CC=CC=C4
InChI
InChI=1S/C19H16N2O2/c1-2-19(14-8-4-3-5-9-14)17(22)15-10-7-13-21(15)18-16(23-19)11-6-12-20-18/h3-13H,2H2,1H3/t19-/m0/s1
InChIKey
GASTXZXBZWXIJZ-IBGZPJMESA-N
Compound name
(8S)-8-ethyl-8-phenyl-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

2
References

0
Patents

304.1212 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12848 171.7
[M+Na]+ 327.11042 181.2
[M-H]- 303.11392 179.9
[M+NH4]+ 322.15502 187.5
[M+K]+ 343.08436 179.4
[M+H-H2O]+ 287.11846 163.2
[M+HCOO]- 349.11940 189.8
[M+CH3COO]- 363.13505 183.1
[M+Na-2H]- 325.09587 177.5
[M]+ 304.12065 171.3
[M]- 304.12175 171.3
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

No patent data available for this compound.