CID 476253

Chembl42132

Structural Information

Molecular Formula
C16H15N5
SMILES
CCN1C2=C(C=CC=N2)C3=NC=C(N3C4=C1N=CC=C4)C
InChI
InChI=1S/C16H15N5/c1-3-20-14-12(6-4-8-17-14)15-19-10-11(2)21(15)13-7-5-9-18-16(13)20/h4-10H,3H2,1-2H3
InChIKey
BFLKQCLCTWVXBH-UHFFFAOYSA-N
Compound name
13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.13275 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.140026 167.2
[M+Na]+ 300.121968 179.3
[M-H]- 276.125474 169.6
[M+NH4]+ 295.166573 181.3
[M+K]+ 316.095908 175.5
[M+H-H2O]+ 260.130010 156.4
[M+HCOO]- 322.130951 182.7
[M+CH3COO]- 336.146601 178.0
[M+Na-2H]- 298.107416 173.7
[M]+ 277.13220142 167.7
[M]- 277.13329858 167.7
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

No patent data available for this compound.