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]+ 278.092376 163.2
[M+Na]+ 300.074318 176.4
[M-H]- 276.077824 166.8
[M+NH4]+ 295.118923 180.5
[M+K]+ 316.048258 169.9
[M+H-H2O]+ 260.082360 154.3
[M+HCOO]- 322.083301 182.0
[M+CH3COO]- 336.098951 175.6
[M+Na-2H]- 298.059766 169.7
[M]+ 277.08455142 167.2
[M]- 277.08564858 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

patents stripe