CID 601929

3a,12b-dihydro-3-phenyl-8h-dibenz(b,f)isoxazolo(4,5-d)azepine

Structural Information

Molecular Formula
C21H16N2O
SMILES
C1=CC=C(C=C1)C2=NOC3C2C4=CC=CC=C4NC5=CC=CC=C35
InChI
InChI=1S/C21H16N2O/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)21(19)24-23-20/h1-13,19,21-22H
InChIKey
SJUGKSOCPVFVFQ-UHFFFAOYSA-N
Compound name
5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.12625 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.13353 177.3
[M+Na]+ 335.11547 192.1
[M+NH4]+ 330.16007 186.4
[M+K]+ 351.08941 185.6
[M-H]- 311.11897 183.5
[M+Na-2H]- 333.10092 184.1
[M]+ 312.12570 181.5
[M]- 312.12680 181.5
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.