CID 3739435

763108-63-0

Structural Information

Molecular Formula
C25H22N2O3S
SMILES
CCOC1=CC=C(C=C1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)C
InChI
InChI=1S/C25H22N2O3S/c1-3-30-20-14-10-18(11-15-20)23(28)16-31-25-26-22-7-5-4-6-21(22)24(29)27(25)19-12-8-17(2)9-13-19/h4-15H,3,16H2,1-2H3
InChIKey
MEYOLJDCDPWWSX-UHFFFAOYSA-N
Compound name
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1351 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14238 204.3
[M+Na]+ 453.12432 213.0
[M-H]- 429.12782 212.2
[M+NH4]+ 448.16892 212.4
[M+K]+ 469.09826 205.6
[M+H-H2O]+ 413.13236 192.9
[M+HCOO]- 475.13330 218.0
[M+CH3COO]- 489.14895 213.0
[M+Na-2H]- 451.10977 205.2
[M]+ 430.13455 210.1
[M]- 430.13565 210.1
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.