CID 15956307

Schembl6959980

Structural Information

Molecular Formula
C20H18ClN5O
SMILES
CCN1C2=C(C=CC(=N2)Cl)NC(=O)C3=C1N=CC(=C3)CCC4=CC=NC=C4
InChI
InChI=1S/C20H18ClN5O/c1-2-26-18-15(20(27)24-16-5-6-17(21)25-19(16)26)11-14(12-23-18)4-3-13-7-9-22-10-8-13/h5-12H,2-4H2,1H3,(H,24,27)
InChIKey
GZKFQADEWLZWLM-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-13-(2-pyridin-4-ylethyl)-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

0
References

4
Patents

379.12 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12728 192.5
[M+Na]+ 402.10922 203.5
[M-H]- 378.11272 194.1
[M+NH4]+ 397.15382 199.7
[M+K]+ 418.08316 198.5
[M+H-H2O]+ 362.11726 179.3
[M+HCOO]- 424.11820 200.3
[M+CH3COO]- 438.13385 200.2
[M+Na-2H]- 400.09467 197.3
[M]+ 379.11945 191.8
[M]- 379.12055 191.8
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

patents stripe