CID 64040

Brn 5108179

Structural Information

Molecular Formula
C16H12F2N2OS
SMILES
CN1C2=C(C=C(C=C2)SC(F)F)C(=NC1=O)C3=CC=CC=C3
InChI
InChI=1S/C16H12F2N2OS/c1-20-13-8-7-11(22-15(17)18)9-12(13)14(19-16(20)21)10-5-3-2-4-6-10/h2-9,15H,1H3
InChIKey
OOXMRQMWJKCDQL-UHFFFAOYSA-N
Compound name
6-(difluoromethylsulfanyl)-1-methyl-4-phenylquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.06384 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07112 167.8
[M+Na]+ 341.05306 179.0
[M-H]- 317.05656 170.8
[M+NH4]+ 336.09766 181.4
[M+K]+ 357.02700 172.0
[M+H-H2O]+ 301.06110 157.3
[M+HCOO]- 363.06204 180.8
[M+CH3COO]- 377.07769 178.7
[M+Na-2H]- 339.03851 170.1
[M]+ 318.06329 169.3
[M]- 318.06439 169.3
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.