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 173.3
[M+Na]+ 335.11547 182.1
[M-H]- 311.11897 180.9
[M+NH4]+ 330.16007 187.2
[M+K]+ 351.08941 178.4
[M+H-H2O]+ 295.12351 165.6
[M+HCOO]- 357.12445 188.9
[M+CH3COO]- 371.14010 183.7
[M+Na-2H]- 333.10092 179.4
[M]+ 312.12570 169.9
[M]- 312.12680 169.9
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

patents stripe