CID 3072799

144109-20-6

Structural Information

Molecular Formula
C22H18ClN3O2
SMILES
C1C2C3=CC=CN3C4=CC=CC=C4CN2C(=O)CN1C(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H18ClN3O2/c23-17-9-7-15(8-10-17)22(28)24-13-20-19-6-3-11-25(19)18-5-2-1-4-16(18)12-26(20)21(27)14-24/h1-11,20H,12-14H2
InChIKey
WKLKDDWSQOPLOC-UHFFFAOYSA-N
Compound name
9-(4-chlorobenzoyl)-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

0
References

0
Patents

391.10876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.116036 193.2
[M+Na]+ 414.097978 202.9
[M-H]- 390.101484 199.5
[M+NH4]+ 409.142583 205.5
[M+K]+ 430.071918 198.2
[M+H-H2O]+ 374.106020 183.0
[M+HCOO]- 436.106961 201.8
[M+CH3COO]- 450.122611 201.8
[M+Na-2H]- 412.083426 194.0
[M]+ 391.10821142 191.1
[M]- 391.10930858 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.