CID 3072794

144109-15-9

Structural Information

Molecular Formula
C22H22ClN3
SMILES
C1CN2CC3=CC=CC=C3N4C=CC=C4C2CN1CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H22ClN3/c23-19-9-7-17(8-10-19)14-24-12-13-25-15-18-4-1-2-5-20(18)26-11-3-6-21(26)22(25)16-24/h1-11,22H,12-16H2
InChIKey
DYOPDPNESZMMSU-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-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.15024 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15752 188.7
[M+Na]+ 386.13946 197.7
[M-H]- 362.14296 194.2
[M+NH4]+ 381.18406 202.1
[M+K]+ 402.11340 191.6
[M+H-H2O]+ 346.14750 177.8
[M+HCOO]- 408.14844 197.6
[M+CH3COO]- 422.16409 197.2
[M+Na-2H]- 384.12491 190.7
[M]+ 363.14969 185.3
[M]- 363.15079 185.3
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.