CID 1886172

477313-80-7

Structural Information

Molecular Formula
C21H13BrCl2N2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=C(C=CC=C3Cl)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H13BrCl2N2OS/c22-13-8-10-14(11-9-13)26-20(27)15-4-1-2-7-19(15)25-21(26)28-12-16-17(23)5-3-6-18(16)24/h1-11H,12H2
InChIKey
MKDXLFJJHZFGQQ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.9309 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.93818 188.9
[M+Na]+ 512.92012 204.5
[M-H]- 488.92362 199.2
[M+NH4]+ 507.96472 201.5
[M+K]+ 528.89406 188.6
[M+H-H2O]+ 472.92816 187.5
[M+HCOO]- 534.92910 193.8
[M+CH3COO]- 548.94475 201.0
[M+Na-2H]- 510.90557 193.0
[M]+ 489.93035 214.1
[M]- 489.93145 214.1
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.