CID 1611937

477333-07-6

Structural Information

Molecular Formula
C22H16Cl2N2OS
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H16Cl2N2OS/c1-14-6-9-16(10-7-14)26-21(27)17-4-2-3-5-20(17)25-22(26)28-13-15-8-11-18(23)19(24)12-15/h2-12H,13H2,1H3
InChIKey
IMTMMQAWPNOBHM-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.03604 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.04332 195.6
[M+Na]+ 449.02526 208.1
[M-H]- 425.02876 203.4
[M+NH4]+ 444.06986 206.3
[M+K]+ 464.99920 198.4
[M+H-H2O]+ 409.03330 186.1
[M+HCOO]- 471.03424 201.3
[M+CH3COO]- 485.04989 205.3
[M+Na-2H]- 447.01071 196.9
[M]+ 426.03549 203.1
[M]- 426.03659 203.1
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.