CID 470668

Bdbm2023

Structural Information

Molecular Formula
C21H20ClN5O
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)NCC4=CC=CC=C4)C
InChI
InChI=1S/C21H20ClN5O/c1-3-27-19-16(21(28)26(2)17-9-10-18(22)25-20(17)27)11-15(13-24-19)23-12-14-7-5-4-6-8-14/h4-11,13,23H,3,12H2,1-2H3
InChIKey
ACQRUGOIBSSJOK-UHFFFAOYSA-N
Compound name
13-(benzylamino)-5-chloro-2-ethyl-9-methyl-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

393.13565 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14293 197.6
[M+Na]+ 416.12487 208.6
[M-H]- 392.12837 202.0
[M+NH4]+ 411.16947 206.3
[M+K]+ 432.09881 204.8
[M+H-H2O]+ 376.13291 185.1
[M+HCOO]- 438.13385 208.9
[M+CH3COO]- 452.14950 206.0
[M+Na-2H]- 414.11032 202.2
[M]+ 393.13510 198.4
[M]- 393.13620 198.4
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.