CID 1158648

380474-64-6

Structural Information

Molecular Formula
C22H14ClFN2O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H14ClFN2O2S/c23-15-7-11-17(12-8-15)26-21(28)18-3-1-2-4-19(18)25-22(26)29-13-20(27)14-5-9-16(24)10-6-14/h1-12H,13H2
InChIKey
IDKXWTXDAQKEQW-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.04486 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.05214 195.4
[M+Na]+ 447.03408 206.5
[M-H]- 423.03758 202.3
[M+NH4]+ 442.07868 204.9
[M+K]+ 463.00802 197.4
[M+H-H2O]+ 407.04212 184.3
[M+HCOO]- 469.04306 204.4
[M+CH3COO]- 483.05871 204.7
[M+Na-2H]- 445.01953 196.7
[M]+ 424.04431 200.5
[M]- 424.04541 200.5
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.