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 190.8
[M+Na]+ 435.00962 202.9
[M-H]- 411.01312 198.4
[M+NH4]+ 430.05422 201.8
[M+K]+ 450.98356 193.4
[M+H-H2O]+ 395.01766 181.4
[M+HCOO]- 457.01860 196.9
[M+CH3COO]- 471.03425 200.7
[M+Na-2H]- 432.99507 193.3
[M]+ 412.01985 197.6
[M]- 412.02095 197.6
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.