CID 384990

Nsc675817

Structural Information

Molecular Formula
C14H11N3O
SMILES
C1C2=CC=CC=C2CN3N1C4=C(C3=O)C=CC=N4
InChI
InChI=1S/C14H11N3O/c18-14-12-6-3-7-15-13(12)16-8-10-4-1-2-5-11(10)9-17(14)16/h1-7H,8-9H2
InChIKey
QBLRZVRJSJMVQN-UHFFFAOYSA-N
Compound name
1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.09021 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09749 150.6
[M+Na]+ 260.07943 162.9
[M-H]- 236.08293 153.8
[M+NH4]+ 255.12403 169.3
[M+K]+ 276.05337 156.8
[M+H-H2O]+ 220.08747 141.7
[M+HCOO]- 282.08841 169.9
[M+CH3COO]- 296.10406 163.5
[M+Na-2H]- 258.06488 159.7
[M]+ 237.08966 152.6
[M]- 237.09076 152.6
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.