CID 90247

23749-58-8

Structural Information

Molecular Formula
C18H10N2O
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C4C3=CC=C5
InChI
InChI=1S/C18H10N2O/c21-18-13-8-4-6-11-5-3-7-12(16(11)13)17-19-14-9-1-2-10-15(14)20(17)18/h1-10H
InChIKey
NZBSAAMEZYOGBA-UHFFFAOYSA-N
Compound name
3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

697
Patents

270.0793 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08658 158.7
[M+Na]+ 293.06852 179.1
[M+NH4]+ 288.11312 169.9
[M+K]+ 309.04246 170.1
[M-H]- 269.07202 163.5
[M+Na-2H]- 291.05397 167.5
[M]+ 270.07875 163.5
[M]- 270.07985 163.5
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

patents stripe