CID 1990708

618432-22-7

Structural Information

Molecular Formula
C22H15BrN2O2S
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H15BrN2O2S/c23-16-10-12-17(13-11-16)25-21(27)18-8-4-5-9-19(18)24-22(25)28-14-20(26)15-6-2-1-3-7-15/h1-13H,14H2
InChIKey
IGLQTHADARFFLS-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-phenacylsulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.00375 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.01103 188.1
[M+Na]+ 472.99297 200.0
[M-H]- 448.99647 198.4
[M+NH4]+ 468.03757 199.7
[M+K]+ 488.96691 186.0
[M+H-H2O]+ 433.00101 185.4
[M+HCOO]- 495.00195 201.1
[M+CH3COO]- 509.01760 199.7
[M+Na-2H]- 470.97842 192.9
[M]+ 450.00320 209.8
[M]- 450.00430 209.8
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.