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]+ 310.16625 176.7
[M+Na]+ 332.14819 186.2
[M-H]- 308.15169 178.7
[M+NH4]+ 327.19279 188.0
[M+K]+ 348.12213 184.2
[M+H-H2O]+ 292.15623 166.0
[M+HCOO]- 354.15717 192.6
[M+CH3COO]- 368.17282 186.2
[M+Na-2H]- 330.13364 182.2
[M]+ 309.15842 175.7
[M]- 309.15952 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.