CID 4586604

618432-30-7

Structural Information

Molecular Formula
C28H22N2O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C28H22N2O3S/c1-2-33-23-15-13-22(14-16-23)30-27(32)24-9-5-6-10-25(24)29-28(30)34-18-26(31)21-12-11-19-7-3-4-8-20(19)17-21/h3-17H,2,18H2,1H3
InChIKey
SMKTUJVWYJZSMV-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1351 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14238 213.9
[M+Na]+ 489.12432 223.1
[M-H]- 465.12782 222.4
[M+NH4]+ 484.16892 221.0
[M+K]+ 505.09826 214.8
[M+H-H2O]+ 449.13236 201.4
[M+HCOO]- 511.13330 227.3
[M+CH3COO]- 525.14895 221.9
[M+Na-2H]- 487.10977 217.2
[M]+ 466.13455 220.2
[M]- 466.13565 220.2
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.