CID 457533

3-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-6-bromo-2-phenyl-quinazolin-4-one

Structural Information

Molecular Formula
C19H13BrN4OS2
SMILES
C=CCSC1=NN=C(S1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)C4=CC=CC=C4
InChI
InChI=1S/C19H13BrN4OS2/c1-2-10-26-19-23-22-18(27-19)24-16(12-6-4-3-5-7-12)21-15-9-8-13(20)11-14(15)17(24)25/h2-9,11H,1,10H2
InChIKey
WQCZHBYIUIKTSU-UHFFFAOYSA-N
Compound name
6-bromo-2-phenyl-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.9714 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.97868 176.2
[M+Na]+ 478.96062 193.6
[M-H]- 454.96412 185.9
[M+NH4]+ 474.00522 188.9
[M+K]+ 494.93456 177.7
[M+H-H2O]+ 438.96866 176.2
[M+HCOO]- 500.96960 187.0
[M+CH3COO]- 514.98525 189.5
[M+Na-2H]- 476.94607 180.3
[M]+ 455.97085 201.0
[M]- 455.97195 201.0
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.