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]+ 268.108046 160.4
[M+Na]+ 290.089988 169.4
[M-H]- 266.093494 163.2
[M+NH4]+ 285.134593 176.3
[M+K]+ 306.063928 166.3
[M+H-H2O]+ 250.098030 152.4
[M+HCOO]- 312.098971 174.0
[M+CH3COO]- 326.114621 170.7
[M+Na-2H]- 288.075436 164.7
[M]+ 267.10022142 155.3
[M]- 267.10131858 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.