CID 25229546

3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3h)-one

Structural Information

Molecular Formula
C15H10F2N2OS
SMILES
CSC1=NC2=CC=CC=C2C(=O)N1C3=C(C=CC=C3F)F
InChI
InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
InChIKey
BFNBJSXMXXQLAW-UHFFFAOYSA-N
Compound name
3-(2,6-difluorophenyl)-2-methylsulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

18
Patents

304.0482 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05548 163.9
[M+Na]+ 327.03742 176.7
[M-H]- 303.04092 167.3
[M+NH4]+ 322.08202 178.4
[M+K]+ 343.01136 169.5
[M+H-H2O]+ 287.04546 153.6
[M+HCOO]- 349.04640 178.2
[M+CH3COO]- 363.06205 175.6
[M+Na-2H]- 325.02287 166.9
[M]+ 304.04765 166.0
[M]- 304.04875 166.0
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