CID 806148

2-benzylsulfanyl-3-phenylquinazolin-4-one

Structural Information

Molecular Formula
C21H16N2OS
SMILES
C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4
InChI
InChI=1S/C21H16N2OS/c24-20-18-13-7-8-14-19(18)22-21(23(20)17-11-5-2-6-12-17)25-15-16-9-3-1-4-10-16/h1-14H,15H2
InChIKey
STGAQMVRGXPRKM-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

344.09833 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.10561 180.1
[M+Na]+ 367.08755 189.9
[M-H]- 343.09105 188.0
[M+NH4]+ 362.13215 191.8
[M+K]+ 383.06149 181.7
[M+H-H2O]+ 327.09559 169.5
[M+HCOO]- 389.09653 195.9
[M+CH3COO]- 403.11218 190.5
[M+Na-2H]- 365.07300 185.2
[M]+ 344.09778 182.4
[M]- 344.09888 182.4
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

patents stripe