CID 376998

Nsc658216

Structural Information

Molecular Formula
C21H12N4O2
SMILES
C1=CC=C(C=C1)C2(C(=O)C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)N=[N+]=[N-]
InChI
InChI=1S/C21H12N4O2/c22-24-23-21(13-7-2-1-3-8-13)19(26)16-11-6-10-15-14-9-4-5-12-17(14)25(18(15)16)20(21)27/h1-12H
InChIKey
FXUGFEPYHIYZAS-UHFFFAOYSA-N
Compound name
3-azido-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.09604 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10332 177.6
[M+Na]+ 375.08526 186.8
[M-H]- 351.08876 188.0
[M+NH4]+ 370.12986 195.5
[M+K]+ 391.05920 175.8
[M+H-H2O]+ 335.09330 171.0
[M+HCOO]- 397.09424 203.5
[M+CH3COO]- 411.10989 218.1
[M+Na-2H]- 373.07071 189.2
[M]+ 352.09549 178.1
[M]- 352.09659 178.1
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.