CID 457536

6-bromo-3-[5-(oxiran-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-quinazolin-4-one

Structural Information

Molecular Formula
C19H13BrN4O2S2
SMILES
C1C(O1)CSC2=NN=C(S2)N3C(=NC4=C(C3=O)C=C(C=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C19H13BrN4O2S2/c20-12-6-7-15-14(8-12)17(25)24(16(21-15)11-4-2-1-3-5-11)18-22-23-19(28-18)27-10-13-9-26-13/h1-8,13H,9-10H2
InChIKey
VUSIZUKGVKEXAL-UHFFFAOYSA-N
Compound name
6-bromo-3-[5-(oxiran-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.96634 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.97362 181.4
[M+Na]+ 494.95556 199.3
[M-H]- 470.95906 194.0
[M+NH4]+ 490.00016 188.0
[M+K]+ 510.92950 185.5
[M+H-H2O]+ 454.96360 181.5
[M+HCOO]- 516.96454 192.5
[M+CH3COO]- 530.98019 194.0
[M+Na-2H]- 492.94101 185.2
[M]+ 471.96579 207.6
[M]- 471.96689 207.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.