CID 5157461

585554-96-7

Structural Information

Molecular Formula
C23H17ClN2O3S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C23H17ClN2O3S/c1-29-16-12-10-15(11-13-16)26-22(28)18-7-3-5-9-20(18)25-23(26)30-14-21(27)17-6-2-4-8-19(17)24/h2-13H,14H2,1H3
InChIKey
BGJLWOWWPBVNKM-UHFFFAOYSA-N
Compound name
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.06485 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.07213 200.2
[M+Na]+ 459.05407 210.4
[M-H]- 435.05757 208.4
[M+NH4]+ 454.09867 209.1
[M+K]+ 475.02801 202.5
[M+H-H2O]+ 419.06211 189.8
[M+HCOO]- 481.06305 210.1
[M+CH3COO]- 495.07870 209.4
[M+Na-2H]- 457.03952 201.8
[M]+ 436.06430 207.8
[M]- 436.06540 207.8
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.