CID 457532

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

Structural Information

Molecular Formula
C19H14N4OS2
SMILES
C=CCSC1=NN=C(S1)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI
InChI=1S/C19H14N4OS2/c1-2-12-25-19-22-21-18(26-19)23-16(13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)17(23)24/h2-11H,1,12H2
InChIKey
BTDDAJGVZDJGCB-UHFFFAOYSA-N
Compound name
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

378.0609 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06818 185.3
[M+Na]+ 401.05012 199.1
[M-H]- 377.05362 192.0
[M+NH4]+ 396.09472 196.2
[M+K]+ 417.02406 189.4
[M+H-H2O]+ 361.05816 176.7
[M+HCOO]- 423.05910 196.9
[M+CH3COO]- 437.07475 195.8
[M+Na-2H]- 399.03557 186.6
[M]+ 378.06035 191.2
[M]- 378.06145 191.2
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.