CID 463193

Chembl142664

Structural Information

Molecular Formula
C19H17N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CNC(=O)C=C4)C
InChI
InChI=1S/C19H17N5O2/c1-3-24-17-13(5-4-10-20-17)19(26)23(2)15-8-7-14(22-18(15)24)12-6-9-16(25)21-11-12/h4-11H,3H2,1-2H3,(H,21,25)
InChIKey
DKPJAYUDNYKRLE-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-(6-oxo-1H-pyridin-3-yl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.1382 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14548 188.8
[M+Na]+ 370.12742 199.9
[M-H]- 346.13092 191.7
[M+NH4]+ 365.17202 196.5
[M+K]+ 386.10136 196.2
[M+H-H2O]+ 330.13546 176.6
[M+HCOO]- 392.13640 201.5
[M+CH3COO]- 406.15205 197.3
[M+Na-2H]- 368.11287 193.5
[M]+ 347.13765 187.0
[M]- 347.13875 187.0
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.