CID 1887794

477313-85-2

Structural Information

Molecular Formula
C21H14Br2N2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H14Br2N2OS/c22-15-7-5-14(6-8-15)13-27-21-24-19-4-2-1-3-18(19)20(26)25(21)17-11-9-16(23)10-12-17/h1-12H,13H2
InChIKey
BBIBAMQCVJWBEV-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.91937 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.92665 170.0
[M+Na]+ 522.90859 181.6
[M-H]- 498.91209 180.3
[M+NH4]+ 517.95319 182.2
[M+K]+ 538.88253 165.5
[M+H-H2O]+ 482.91663 177.5
[M+HCOO]- 544.91757 180.3
[M+CH3COO]- 558.93322 182.2
[M+Na-2H]- 520.89404 176.2
[M]+ 499.91882 206.6
[M]- 499.91992 206.6
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.