CID 63611

Brn 6012475

Structural Information

Molecular Formula
C22H16Cl3N3O
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)CNCC3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H16Cl3N3O/c23-15-7-9-17(10-8-15)28-21(27-20-4-2-1-3-18(20)22(28)29)13-26-12-14-5-6-16(24)11-19(14)25/h1-11,26H,12-13H2
InChIKey
UWIHWUFUOZVUOR-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-[[(2,4-dichlorophenyl)methylamino]methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.0359 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04318 200.3
[M+Na]+ 466.02512 211.4
[M-H]- 442.02862 205.9
[M+NH4]+ 461.06972 209.1
[M+K]+ 481.99906 201.9
[M+H-H2O]+ 426.03316 189.7
[M+HCOO]- 488.03410 205.9
[M+CH3COO]- 502.04975 208.6
[M+Na-2H]- 464.01057 203.0
[M]+ 443.03535 205.6
[M]- 443.03645 205.6
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.