CID 3078768

Brn 5092981

Structural Information

Molecular Formula
C15H13N3O2
SMILES
C1C(=O)N2CC3=CC=CC=C3N4C=CC=C4C2C(=O)N1
InChI
InChI=1S/C15H13N3O2/c19-13-8-16-15(20)14-12-6-3-7-17(12)11-5-2-1-4-10(11)9-18(13)14/h1-7,14H,8-9H2,(H,16,20)
InChIKey
DDBPGQPSHSXTIW-UHFFFAOYSA-N
Compound name
2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaene-8,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.10077 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10805 160.4
[M+Na]+ 290.08999 169.4
[M-H]- 266.09349 163.2
[M+NH4]+ 285.13459 176.3
[M+K]+ 306.06393 166.3
[M+H-H2O]+ 250.09803 152.4
[M+HCOO]- 312.09897 174.0
[M+CH3COO]- 326.11462 170.7
[M+Na-2H]- 288.07544 164.7
[M]+ 267.10022 155.3
[M]- 267.10132 155.3
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.