CID 1886419

710988-43-5

Structural Information

Molecular Formula
C22H16ClFN2O2S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=C(C=CC=C4Cl)F
InChI
InChI=1S/C22H16ClFN2O2S/c1-28-15-11-9-14(10-12-15)26-21(27)16-5-2-3-8-20(16)25-22(26)29-13-17-18(23)6-4-7-19(17)24/h2-12H,13H2,1H3
InChIKey
GSTDYTZCCIBFMV-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.06052 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.06780 197.2
[M+Na]+ 449.04974 209.3
[M-H]- 425.05324 204.4
[M+NH4]+ 444.09434 207.1
[M+K]+ 465.02368 200.3
[M+H-H2O]+ 409.05778 186.0
[M+HCOO]- 471.05872 207.1
[M+CH3COO]- 485.07437 206.9
[M+Na-2H]- 447.03519 198.7
[M]+ 426.05997 203.9
[M]- 426.06107 203.9
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.