CID 63662

108659-77-4

Structural Information

Molecular Formula
C23H15Br2N3O4S2
SMILES
COC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3Br)Br)CS(=O)(=O)C4=NC5=CC=CC=C5S4
InChI
InChI=1S/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3
InChIKey
GVOSZPAPORTVLO-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfonylmethyl)-6,8-dibromo-3-(2-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.8871 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.89438 180.1
[M+Na]+ 641.87632 193.9
[M-H]- 617.87982 191.2
[M+NH4]+ 636.92092 190.4
[M+K]+ 657.85026 179.4
[M+H-H2O]+ 601.88436 189.5
[M+HCOO]- 663.88530 186.7
[M+CH3COO]- 677.90095 192.0
[M+Na-2H]- 639.86177 187.2
[M]+ 618.88655 220.8
[M]- 618.88765 220.8
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.