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]+ 427.10866 201.1
[M+Na]+ 449.09060 212.0
[M-H]- 425.09410 205.4
[M+NH4]+ 444.13520 209.8
[M+K]+ 465.06454 202.5
[M+H-H2O]+ 409.09864 187.6
[M+HCOO]- 471.09958 211.2
[M+CH3COO]- 485.11523 209.4
[M+Na-2H]- 447.07605 202.5
[M]+ 426.10083 201.3
[M]- 426.10193 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.