CID 3059096

Brn 5599098

Structural Information

Molecular Formula
C16H13N3O2
SMILES
C1C2COC(O2)(C3=NC4=C(N31)C=CN=C4)C5=CC=CC=C5
InChI
InChI=1S/C16H13N3O2/c1-2-4-11(5-3-1)16-15-18-13-8-17-7-6-14(13)19(15)9-12(21-16)10-20-16/h1-8,12H,9-10H2
InChIKey
DTGHEJLFMPOKAV-UHFFFAOYSA-N
Compound name
1-phenyl-14,15-dioxa-3,6,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.10077 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10805 157.5
[M+Na]+ 302.08999 168.7
[M-H]- 278.09349 163.6
[M+NH4]+ 297.13459 175.6
[M+K]+ 318.06393 165.6
[M+H-H2O]+ 262.09803 148.6
[M+HCOO]- 324.09897 173.6
[M+CH3COO]- 338.11462 169.9
[M+Na-2H]- 300.07544 165.3
[M]+ 279.10022 160.8
[M]- 279.10132 160.8
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.