CID 1889265

556790-83-1

Structural Information

Molecular Formula
C23H17F3N2OS
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C23H17F3N2OS/c1-15-9-11-18(12-10-15)28-21(29)19-7-2-3-8-20(19)27-22(28)30-14-16-5-4-6-17(13-16)23(24,25)26/h2-13H,14H2,1H3
InChIKey
IGBNSBHCEWRFST-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.10138 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.108656 201.1
[M+Na]+ 449.090598 212.0
[M-H]- 425.094104 205.4
[M+NH4]+ 444.135203 209.8
[M+K]+ 465.064538 202.5
[M+H-H2O]+ 409.098640 187.6
[M+HCOO]- 471.099581 211.2
[M+CH3COO]- 485.115231 209.4
[M+Na-2H]- 447.076046 202.5
[M]+ 426.10083142 201.3
[M]- 426.10192858 201.3
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.