CID 63315

4(3h)-quinazolinone, 2-((2-benzothiazolylthio)methyl)-6,8-dibromo-3-(2-chlorophenyl)-

Structural Information

Molecular Formula
C22H12Br2ClN3OS2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=NC4=C(C=C(C=C4Br)Br)C(=O)N3C5=CC=CC=C5Cl
InChI
InChI=1S/C22H12Br2ClN3OS2/c23-12-9-13-20(14(24)10-12)27-19(28(21(13)29)17-7-3-1-5-15(17)25)11-30-22-26-16-6-2-4-8-18(16)31-22/h1-10H,11H2
InChIKey
BOTKUNBCIROUNR-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6,8-dibromo-3-(2-chlorophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.8477 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.85498 174.6
[M+Na]+ 613.83692 174.4
[M+NH4]+ 608.88152 177.4
[M+K]+ 629.81086 177.1
[M-H]- 589.84042 178.2
[M+Na-2H]- 611.82237 178.7
[M]+ 590.84715 175.5
[M]- 590.84825 175.5
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.