CID 457535

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

Structural Information

Molecular Formula
C19H14N4O2S2
SMILES
C1C(O1)CSC2=NN=C(S2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C19H14N4O2S2/c24-17-14-8-4-5-9-15(14)20-16(12-6-2-1-3-7-12)23(17)18-21-22-19(27-18)26-11-13-10-25-13/h1-9,13H,10-11H2
InChIKey
AKAFVMSVUCFXIN-UHFFFAOYSA-N
Compound name
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

394.05582 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06310 188.1
[M+Na]+ 417.04504 202.8
[M-H]- 393.04854 198.1
[M+NH4]+ 412.08964 192.5
[M+K]+ 433.01898 194.9
[M+H-H2O]+ 377.05308 180.0
[M+HCOO]- 439.05402 200.3
[M+CH3COO]- 453.06967 198.3
[M+Na-2H]- 415.03049 189.6
[M]+ 394.05527 196.6
[M]- 394.05637 196.6
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.