CID 1890234

562048-15-1

Structural Information

Molecular Formula
C22H14ClF3N2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC(=CC=C3)C(F)(F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H14ClF3N2OS/c23-16-8-10-17(11-9-16)28-20(29)18-6-1-2-7-19(18)27-21(28)30-13-14-4-3-5-15(12-14)22(24,25)26/h1-12H,13H2
InChIKey
LTAZANLZURRCNL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.04675 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.05403 200.8
[M+Na]+ 469.03597 212.7
[M-H]- 445.03947 205.1
[M+NH4]+ 464.08057 209.7
[M+K]+ 485.00991 202.5
[M+H-H2O]+ 429.04401 188.0
[M+HCOO]- 491.04495 206.8
[M+CH3COO]- 505.06060 209.2
[M+Na-2H]- 467.02142 202.5
[M]+ 446.04620 203.2
[M]- 446.04730 203.2
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.