CID 2946138

3-(4-chlorophenyl)-2-((2-fluorobenzyl)thio)-4(3h)-quinazolinone

Structural Information

Molecular Formula
C21H14ClFN2OS
SMILES
C1=CC=C(C(=C1)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl)F
InChI
InChI=1S/C21H14ClFN2OS/c22-15-9-11-16(12-10-15)25-20(26)17-6-2-4-8-19(17)24-21(25)27-13-14-5-1-3-7-18(14)23/h1-12H,13H2
InChIKey
APQSPTOSYSAPQR-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.04993 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05721 189.1
[M+Na]+ 419.03915 201.2
[M-H]- 395.04265 196.1
[M+NH4]+ 414.08375 200.1
[M+K]+ 435.01309 191.5
[M+H-H2O]+ 379.04719 178.2
[M+HCOO]- 441.04813 199.2
[M+CH3COO]- 455.06378 199.2
[M+Na-2H]- 417.02460 191.7
[M]+ 396.04938 193.7
[M]- 396.05048 193.7
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.