CID 3008098

4-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-4,6,7,8-tetrahydroquinazolin-5-one

Structural Information

Molecular Formula
C16H17FN2OS
SMILES
CN1C(C2=C(CCCC2=O)N=C1SC)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H17FN2OS/c1-19-15(10-6-8-11(17)9-7-10)14-12(18-16(19)21-2)4-3-5-13(14)20/h6-9,15H,3-5H2,1-2H3
InChIKey
XRNNIDYKSNKFSJ-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-4,6,7,8-tetrahydroquinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.10455 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11183 168.6
[M+Na]+ 327.09377 177.9
[M-H]- 303.09727 172.1
[M+NH4]+ 322.13837 183.0
[M+K]+ 343.06771 171.7
[M+H-H2O]+ 287.10181 159.2
[M+HCOO]- 349.10275 179.4
[M+CH3COO]- 363.11840 178.9
[M+Na-2H]- 325.07922 168.8
[M]+ 304.10400 167.7
[M]- 304.10510 167.7
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.