CID 393838

Nsc696672

Structural Information

Molecular Formula
C18H9N3O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=NC=C3)C5=C(C(=O)C=CN5)C(=O)C4=N2
InChI
InChI=1S/C18H9N3O2/c22-12-6-8-20-16-14(12)18(23)17-13-10(5-7-19-15(13)16)9-3-1-2-4-11(9)21-17/h1-8H,(H,20,22)
InChIKey
MCTCVKDGNCPADW-UHFFFAOYSA-N
Compound name
2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),16-nonaene-18,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

17
Patents

299.0695 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07678 167.8
[M+Na]+ 322.05872 180.4
[M-H]- 298.06222 169.9
[M+NH4]+ 317.10332 182.2
[M+K]+ 338.03266 172.2
[M+H-H2O]+ 282.06676 157.0
[M+HCOO]- 344.06770 182.8
[M+CH3COO]- 358.08335 178.5
[M+Na-2H]- 320.04417 179.3
[M]+ 299.06895 170.1
[M]- 299.07005 170.1
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