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]+ 437.072126 200.2
[M+Na]+ 459.054068 210.4
[M-H]- 435.057574 208.4
[M+NH4]+ 454.098673 209.1
[M+K]+ 475.028008 202.5
[M+H-H2O]+ 419.062110 189.8
[M+HCOO]- 481.063051 210.1
[M+CH3COO]- 495.078701 209.4
[M+Na-2H]- 457.039516 201.8
[M]+ 436.06430142 207.8
[M]- 436.06539858 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.