CID 478670

4-azatryptanthrin

Structural Information

Molecular Formula
C14H7N3O2
SMILES
C1=CC=C2C(=C1)C(=O)C3=NC4=C(C=CC=N4)C(=O)N23
InChI
InChI=1S/C14H7N3O2/c18-11-8-4-1-2-6-10(8)17-13(11)16-12-9(14(17)19)5-3-7-15-12/h1-7H
InChIKey
GTMWBKWHXVFTCH-UHFFFAOYSA-N
Compound name
2,4,10-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

2
References

25
Patents

249.05383 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe