CID 476240

Chembl301973

Structural Information

Molecular Formula
C14H13N7
SMILES
CCN1C2=C(C=CC=N2)C3=NN=NN3C4=C(C=CN=C41)C
InChI
InChI=1S/C14H13N7/c1-3-20-12-10(5-4-7-15-12)13-17-18-19-21(13)11-9(2)6-8-16-14(11)20/h4-8H,3H2,1-2H3
InChIKey
XTOZICJBCGPGQN-UHFFFAOYSA-N
Compound name
13-ethyl-18-methyl-2,3,4,5,11,13,15-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12323 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13051 168.8
[M+Na]+ 302.11245 182.2
[M-H]- 278.11595 169.0
[M+NH4]+ 297.15705 180.2
[M+K]+ 318.08639 178.0
[M+H-H2O]+ 262.12049 155.9
[M+HCOO]- 324.12143 182.3
[M+CH3COO]- 338.13708 178.8
[M+Na-2H]- 300.09790 175.9
[M]+ 279.12268 169.6
[M]- 279.12378 169.6
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.