CID 63663

108659-82-1

Structural Information

Molecular Formula
C22H12Br2ClN3O3S2
SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)CC3=NC4=C(C=C(C=C4Br)Br)C(=O)N3C5=CC=CC=C5Cl
InChI
InChI=1S/C22H12Br2ClN3O3S2/c23-12-9-13-20(14(24)10-12)27-19(28(21(13)29)17-7-3-1-5-15(17)25)11-33(30,31)22-26-16-6-2-4-8-18(16)32-22/h1-10H,11H2
InChIKey
VZRZDCCSLLSCRJ-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfonylmethyl)-6,8-dibromo-3-(2-chlorophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.8375 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.84478 178.7
[M+Na]+ 645.82672 194.2
[M-H]- 621.83022 190.2
[M+NH4]+ 640.87132 190.0
[M+K]+ 661.80066 178.6
[M+H-H2O]+ 605.83476 188.9
[M+HCOO]- 667.83570 182.1
[M+CH3COO]- 681.85135 191.1
[M+Na-2H]- 643.81217 185.8
[M]+ 622.83695 219.9
[M]- 622.83805 219.9
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.