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]+ 392.11604 193.2
[M+Na]+ 414.09798 202.9
[M-H]- 390.10148 199.5
[M+NH4]+ 409.14258 205.5
[M+K]+ 430.07192 198.2
[M+H-H2O]+ 374.10602 183.0
[M+HCOO]- 436.10696 201.8
[M+CH3COO]- 450.12261 201.8
[M+Na-2H]- 412.08343 194.0
[M]+ 391.10821 191.1
[M]- 391.10931 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.