CID 1886939

476484-66-9

Structural Information

Molecular Formula
C21H13Cl3N2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=C(C=CC=C3Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H13Cl3N2OS/c22-13-8-10-14(11-9-13)26-20(27)15-4-1-2-7-19(15)25-21(26)28-12-16-17(23)5-3-6-18(16)24/h1-11H,12H2
InChIKey
OLNOZMYFBVFPNB-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.9814 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.98868 194.9
[M+Na]+ 468.97062 207.3
[M-H]- 444.97412 201.4
[M+NH4]+ 464.01522 204.8
[M+K]+ 484.94456 198.1
[M+H-H2O]+ 428.97866 186.0
[M+HCOO]- 490.97960 195.6
[M+CH3COO]- 504.99525 203.9
[M+Na-2H]- 466.95607 195.7
[M]+ 445.98085 202.3
[M]- 445.98195 202.3
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.