CID 154699769

Ns00117504

Structural Information

Molecular Formula
C21H13NO
SMILES
C1=CC=C2C3C(=NC4=C(C3=O)C5=CC=CC=C5C=C4)C=CC2=C1
InChI
InChI=1S/C21H13NO/c23-21-19-15-7-3-1-5-13(15)9-11-17(19)22-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12,19H
InChIKey
LPPJCINILYNPDJ-UHFFFAOYSA-N
Compound name
13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0997 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.10698 166.3
[M+Na]+ 318.08892 176.2
[M-H]- 294.09242 171.9
[M+NH4]+ 313.13352 183.8
[M+K]+ 334.06286 168.5
[M+H-H2O]+ 278.09696 156.1
[M+HCOO]- 340.09790 182.8
[M+CH3COO]- 354.11355 177.4
[M+Na-2H]- 316.07437 175.8
[M]+ 295.09915 165.7
[M]- 295.10025 165.7
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.