CID 1887713

476484-77-2

Structural Information

Molecular Formula
C22H17ClN2OS
SMILES
CC1=CC(=CC=C1)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H17ClN2OS/c1-15-5-4-6-16(13-15)14-27-22-24-20-8-3-2-7-19(20)21(26)25(22)18-11-9-17(23)10-12-18/h2-13H,14H2,1H3
InChIKey
XRMLQZBUBWLCMC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.075 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.08228 191.0
[M+Na]+ 415.06422 202.5
[M-H]- 391.06772 199.2
[M+NH4]+ 410.10882 202.2
[M+K]+ 431.03816 193.2
[M+H-H2O]+ 375.07226 180.9
[M+HCOO]- 437.07320 201.7
[M+CH3COO]- 451.08885 201.2
[M+Na-2H]- 413.04967 193.6
[M]+ 392.07445 196.7
[M]- 392.07555 196.7
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.