CID 3072800

144109-21-7

Structural Information

Molecular Formula
C22H20ClN3O
SMILES
C1C2C3=CC=CN3C4=CC=CC=C4CN2C(=O)CN1CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H20ClN3O/c23-18-9-7-16(8-10-18)12-24-14-21-20-6-3-11-25(20)19-5-2-1-4-17(19)13-26(21)22(27)15-24/h1-11,21H,12-15H2
InChIKey
NTFVRGIIXIQBFW-UHFFFAOYSA-N
Compound name
9-[(4-chlorophenyl)methyl]-2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.1295 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13678 192.0
[M+Na]+ 400.11872 201.9
[M-H]- 376.12222 198.0
[M+NH4]+ 395.16332 205.0
[M+K]+ 416.09266 196.2
[M+H-H2O]+ 360.12676 181.4
[M+HCOO]- 422.12770 201.2
[M+CH3COO]- 436.14335 200.7
[M+Na-2H]- 398.10417 193.5
[M]+ 377.12895 189.7
[M]- 377.13005 189.7
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.