CID 1272958

477330-44-2

Structural Information

Molecular Formula
C25H22N2O4S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C25H22N2O4S/c1-16-8-11-18(12-9-16)27-24(29)19-6-4-5-7-20(19)26-25(27)32-15-21(28)17-10-13-22(30-2)23(14-17)31-3/h4-14H,15H2,1-3H3
InChIKey
STCNMTGIWWHTHT-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.13004 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13732 207.8
[M+Na]+ 469.11926 216.9
[M-H]- 445.12276 216.1
[M+NH4]+ 464.16386 215.4
[M+K]+ 485.09320 210.4
[M+H-H2O]+ 429.12730 196.3
[M+HCOO]- 491.12824 221.6
[M+CH3COO]- 505.14389 216.5
[M+Na-2H]- 467.10471 208.2
[M]+ 446.12949 215.4
[M]- 446.13059 215.4
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.