CID 470666

Bdbm2021

Structural Information

Molecular Formula
C21H20ClN5O
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=NC=C4)C
InChI
InChI=1S/C21H20ClN5O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3
InChIKey
JISVFSBNJCUDHU-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-9-methyl-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

2
References

6
Patents

393.13565 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14293 197.5
[M+Na]+ 416.12487 209.4
[M-H]- 392.12837 200.5
[M+NH4]+ 411.16947 205.1
[M+K]+ 432.09881 204.8
[M+H-H2O]+ 376.13291 183.9
[M+HCOO]- 438.13385 206.3
[M+CH3COO]- 452.14950 205.6
[M+Na-2H]- 414.11032 201.3
[M]+ 393.13510 199.1
[M]- 393.13620 199.1
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

patents stripe