CID 3000611

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

Structural Information

Molecular Formula
C16H9BrN4OS2
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=O)N2C4=NNC(=S)S4
InChI
InChI=1S/C16H9BrN4OS2/c17-10-6-7-12-11(8-10)14(22)21(15-19-20-16(23)24-15)13(18-12)9-4-2-1-3-5-9/h1-8H,(H,20,23)
InChIKey
QSTJYCPJGKIUMF-UHFFFAOYSA-N
Compound name
6-bromo-2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.94012 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.94740 164.2
[M+Na]+ 438.92934 182.4
[M-H]- 414.93284 173.2
[M+NH4]+ 433.97394 177.9
[M+K]+ 454.90328 166.3
[M+H-H2O]+ 398.93738 165.1
[M+HCOO]- 460.93832 174.6
[M+CH3COO]- 474.95397 178.1
[M+Na-2H]- 436.91479 169.4
[M]+ 415.93957 186.7
[M]- 415.94067 186.7
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.