CID 375225

Nsc654618

Structural Information

Molecular Formula
C19H16N4O2
SMILES
C1CC2=C3C(=CC=C2)C(=O)C(C(=O)N3C1)(CC4=CC=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C19H16N4O2/c20-22-21-19(12-13-6-2-1-3-7-13)17(24)15-10-4-8-14-9-5-11-23(16(14)15)18(19)25/h1-4,6-8,10H,5,9,11-12H2
InChIKey
AEPONWAIPDMTRB-UHFFFAOYSA-N
Compound name
3-azido-3-benzyl-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

332.12732 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13460 173.8
[M+Na]+ 355.11654 179.3
[M-H]- 331.12004 181.6
[M+NH4]+ 350.16114 189.5
[M+K]+ 371.09048 169.7
[M+H-H2O]+ 315.12458 167.2
[M+HCOO]- 377.12552 195.9
[M+CH3COO]- 391.14117 214.3
[M+Na-2H]- 353.10199 184.2
[M]+ 332.12677 169.6
[M]- 332.12787 169.6
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.