CID 375213

Nsc654611

Structural Information

Molecular Formula
C18H14N4O2
SMILES
C1CC2=C3C(=CC=C2)C(=O)C(C(=O)N3C1)(C4=CC=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C18H14N4O2/c19-21-20-18(13-8-2-1-3-9-13)16(23)14-10-4-6-12-7-5-11-22(15(12)14)17(18)24/h1-4,6,8-10H,5,7,11H2
InChIKey
ASMZQCLUQZYHPS-UHFFFAOYSA-N
Compound name
3-azido-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.11166 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11894 169.2
[M+Na]+ 341.10088 175.2
[M-H]- 317.10438 177.2
[M+NH4]+ 336.14548 185.5
[M+K]+ 357.07482 165.8
[M+H-H2O]+ 301.10892 162.8
[M+HCOO]- 363.10986 191.7
[M+CH3COO]- 377.12551 211.3
[M+Na-2H]- 339.08633 180.2
[M]+ 318.11111 164.7
[M]- 318.11221 164.7
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.