CID 479329

Chembl5932991

Structural Information

Molecular Formula
C14H7N3O2
SMILES
C1=CC=C2C(=C1)C(=O)C3=NC4=C(C=CN=C4)C(=O)N23
InChI
InChI=1S/C14H7N3O2/c18-12-9-3-1-2-4-11(9)17-13(12)16-10-7-15-6-5-8(10)14(17)19/h1-7H
InChIKey
XNPINKVTLJKOCA-UHFFFAOYSA-N
Compound name
2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

249.05383 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06111 153.0
[M+Na]+ 272.04305 166.3
[M-H]- 248.04655 156.7
[M+NH4]+ 267.08765 171.3
[M+K]+ 288.01699 160.3
[M+H-H2O]+ 232.05109 144.3
[M+HCOO]- 294.05203 172.7
[M+CH3COO]- 308.06768 166.1
[M+Na-2H]- 270.02850 161.5
[M]+ 249.05328 156.1
[M]- 249.05438 156.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe