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 170.6
[M+Na]+ 613.83692 186.8
[M-H]- 589.84042 182.0
[M+NH4]+ 608.88152 183.4
[M+K]+ 629.81086 170.3
[M+H-H2O]+ 573.84496 180.9
[M+HCOO]- 635.84590 174.9
[M+CH3COO]- 649.86155 183.7
[M+Na-2H]- 611.82237 176.6
[M]+ 590.84715 211.5
[M]- 590.84825 211.5
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.