CID 1588986

2-((2,4-dichlorobenzyl)thio)-3-(4-ethoxyphenyl)quinazolin-4(3h)-one

Structural Information

Molecular Formula
C23H18Cl2N2O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C23H18Cl2N2O2S/c1-2-29-18-11-9-17(10-12-18)27-22(28)19-5-3-4-6-21(19)26-23(27)30-14-15-7-8-16(24)13-20(15)25/h3-13H,2,14H2,1H3
InChIKey
YSHXZNUOLGHDPH-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.0466 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.05388 202.7
[M+Na]+ 479.03582 214.3
[M-H]- 455.03932 210.3
[M+NH4]+ 474.08042 212.0
[M+K]+ 495.00976 205.3
[M+H-H2O]+ 439.04386 192.8
[M+HCOO]- 501.04480 208.2
[M+CH3COO]- 515.06045 211.8
[M+Na-2H]- 477.02127 203.7
[M]+ 456.04605 211.8
[M]- 456.04715 211.8
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.