CID 1886246

2-{[3-(4-bromophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-n-(3,4-dichlorophenyl)acetamide

Structural Information

Molecular Formula
C22H14BrCl2N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC(=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H14BrCl2N3O2S/c23-13-5-8-15(9-6-13)28-21(30)16-3-1-2-4-19(16)27-22(28)31-12-20(29)26-14-7-10-17(24)18(25)11-14/h1-11H,12H2,(H,26,29)
InChIKey
RQHJPQUSPVHGEW-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.9367 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.943976 196.9
[M+Na]+ 555.925918 210.6
[M-H]- 531.929424 207.0
[M+NH4]+ 550.970523 207.1
[M+K]+ 571.899858 194.9
[M+H-H2O]+ 515.933960 194.9
[M+HCOO]- 577.934901 201.7
[M+CH3COO]- 591.950551 207.8
[M+Na-2H]- 553.911366 200.8
[M]+ 532.93615142 222.0
[M]- 532.93724858 222.0
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.