CID 63809

68142-70-1

Structural Information

Molecular Formula
C17H12N4OS
SMILES
CC1=NN=C(S1)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI
InChI=1S/C17H12N4OS/c1-11-19-20-17(23-11)21-15(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)16(21)22/h2-10H,1H3
InChIKey
PGLZQSKRVACWSR-UHFFFAOYSA-N
Compound name
3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.07318 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08046 173.3
[M+Na]+ 343.06240 187.2
[M-H]- 319.06590 180.6
[M+NH4]+ 338.10700 186.0
[M+K]+ 359.03634 179.3
[M+H-H2O]+ 303.07044 163.6
[M+HCOO]- 365.07138 190.2
[M+CH3COO]- 379.08703 185.3
[M+Na-2H]- 341.04785 177.1
[M]+ 320.07263 178.3
[M]- 320.07373 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.