CID 479340

Schembl12290211

Structural Information

Molecular Formula
C16H11N3O2
SMILES
CCC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O
InChI
InChI=1S/C16H11N3O2/c1-2-9-3-4-13-10(7-9)14(20)15-18-12-5-6-17-8-11(12)16(21)19(13)15/h3-8H,2H2,1H3
InChIKey
QHMACISKUZSRDT-UHFFFAOYSA-N
Compound name
14-ethyl-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

277.0851 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09238 163.2
[M+Na]+ 300.07432 176.4
[M-H]- 276.07782 166.8
[M+NH4]+ 295.11892 180.5
[M+K]+ 316.04826 169.9
[M+H-H2O]+ 260.08236 154.3
[M+HCOO]- 322.08330 182.0
[M+CH3COO]- 336.09895 175.6
[M+Na-2H]- 298.05977 169.7
[M]+ 277.08455 167.2
[M]- 277.08565 167.2
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

No patent data available for this compound.