CID 3072793

144109-14-8

Structural Information

Molecular Formula
C22H20ClN3O
SMILES
C1CN2CC3=CC=CC=C3N4C=CC=C4C2CN1C(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H20ClN3O/c23-18-9-7-16(8-10-18)22(27)25-13-12-24-14-17-4-1-2-5-19(17)26-11-3-6-20(26)21(24)15-25/h1-11,21H,12-15H2
InChIKey
LLBNRPPLFILYDY-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-(2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaen-9-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.1295 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13678 190.2
[M+Na]+ 400.11872 199.1
[M-H]- 376.12222 196.1
[M+NH4]+ 395.16332 203.0
[M+K]+ 416.09266 193.9
[M+H-H2O]+ 360.12676 179.8
[M+HCOO]- 422.12770 198.6
[M+CH3COO]- 436.14335 198.7
[M+Na-2H]- 398.10417 191.6
[M]+ 377.12895 187.1
[M]- 377.13005 187.1
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

No patent data available for this compound.