CID 11653092

Chembl225048

Structural Information

Molecular Formula
C20H16N4O2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC(=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C20H16N4O2/c1-2-20(14-7-5-8-15(13-14)22-23-21)19(25)17-10-6-12-24(17)16-9-3-4-11-18(16)26-20/h3-13H,2H2,1H3
InChIKey
QAKDTHVBWJMBHY-UHFFFAOYSA-N
Compound name
6-(3-azidophenyl)-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.12732 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13460 185.9
[M+Na]+ 367.11654 193.3
[M-H]- 343.12004 197.6
[M+NH4]+ 362.16114 201.2
[M+K]+ 383.09048 188.2
[M+H-H2O]+ 327.12458 180.9
[M+HCOO]- 389.12552 210.8
[M+CH3COO]- 403.14117 215.5
[M+Na-2H]- 365.10199 194.8
[M]+ 344.12677 183.6
[M]- 344.12787 183.6
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.