CID 3112598

329079-91-6

Structural Information

Molecular Formula
C21H14Cl2N2OS
SMILES
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H14Cl2N2OS/c22-15-11-10-14(18(23)12-15)13-27-21-24-19-9-5-4-8-17(19)20(26)25(21)16-6-2-1-3-7-16/h1-12H,13H2
InChIKey
SHRJEZBKURMKFN-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0204 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.02768 194.4
[M+Na]+ 435.00962 215.5
[M+NH4]+ 430.05422 204.3
[M+K]+ 450.98356 201.1
[M-H]- 411.01312 202.1
[M+Na-2H]- 432.99507 206.0
[M]+ 412.01985 201.2
[M]- 412.02095 201.2
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.