CID 3008095

4-(4-fluorophenyl)-2-phenacylsulfanyl-4,6,7,8-tetrahydro-3h-quinazolin-5-one

Structural Information

Molecular Formula
C22H19FN2O2S
SMILES
C1CC2=C(C(N=C(N2)SCC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)F)C(=O)C1
InChI
InChI=1S/C22H19FN2O2S/c23-16-11-9-15(10-12-16)21-20-17(7-4-8-18(20)26)24-22(25-21)28-13-19(27)14-5-2-1-3-6-14/h1-3,5-6,9-12,21H,4,7-8,13H2,(H,24,25)
InChIKey
CWWBWQHAXQEKPL-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.1151 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.12238 191.6
[M+Na]+ 417.10432 197.9
[M-H]- 393.10782 195.7
[M+NH4]+ 412.14892 200.2
[M+K]+ 433.07826 189.6
[M+H-H2O]+ 377.11236 180.4
[M+HCOO]- 439.11330 199.6
[M+CH3COO]- 453.12895 198.8
[M+Na-2H]- 415.08977 191.0
[M]+ 394.11455 188.0
[M]- 394.11565 188.0
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.