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]+ 490.938176 188.9
[M+Na]+ 512.920118 204.5
[M-H]- 488.923624 199.2
[M+NH4]+ 507.964723 201.5
[M+K]+ 528.894058 188.6
[M+H-H2O]+ 472.928160 187.5
[M+HCOO]- 534.929101 193.8
[M+CH3COO]- 548.944751 201.0
[M+Na-2H]- 510.905566 193.0
[M]+ 489.93035142 214.1
[M]- 489.93144858 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.