CID 5327610

Chembl345006

Structural Information

Molecular Formula
C17H19N5O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)N/C=C/C)C
InChI
InChI=1S/C17H19N5O/c1-4-10-18-14-9-8-13-16(20-14)22(5-2)15-12(7-6-11-19-15)17(23)21(13)3/h4,6-11H,5H2,1-3H3,(H,18,20)/b10-4+
InChIKey
OUQGZOMCHGAJJF-ONNFQVAWSA-N
Compound name
2-ethyl-9-methyl-5-[[(E)-prop-1-enyl]amino]-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

309.15897 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.166246 176.7
[M+Na]+ 332.148188 186.2
[M-H]- 308.151694 178.7
[M+NH4]+ 327.192793 188.0
[M+K]+ 348.122128 184.2
[M+H-H2O]+ 292.156230 166.0
[M+HCOO]- 354.157171 192.6
[M+CH3COO]- 368.172821 186.2
[M+Na-2H]- 330.133636 182.2
[M]+ 309.15842142 175.7
[M]- 309.15951858 175.7
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.