CID 470670

Chembl103360

Structural Information

Molecular Formula
C21H19ClN4O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)OCC4=CC=CC=C4)C
InChI
InChI=1S/C21H19ClN4O2/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-15(12-23-19)28-13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3
InChIKey
YSOORCJLQNLHPL-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-9-methyl-13-phenylmethoxy-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

4
Patents

394.11966 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.12694 195.5
[M+Na]+ 417.10888 207.0
[M-H]- 393.11238 199.9
[M+NH4]+ 412.15348 204.3
[M+K]+ 433.08282 203.7
[M+H-H2O]+ 377.11692 183.2
[M+HCOO]- 439.11786 205.9
[M+CH3COO]- 453.13351 204.3
[M+Na-2H]- 415.09433 199.5
[M]+ 394.11911 198.0
[M]- 394.12021 198.0
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.