CID 63290

81262-83-1

Structural Information

Molecular Formula
C28H28N4O3S
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)OC
InChI
InChI=1S/C28H28N4O3S/c1-20-7-9-21(10-8-20)30-15-17-31(18-16-30)26(33)19-36-28-29-25-6-4-3-5-24(25)27(34)32(28)22-11-13-23(35-2)14-12-22/h3-14H,15-19H2,1-2H3
InChIKey
KMOLJGJLCBWGDA-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.195476 223.0
[M+Na]+ 523.177418 229.2
[M-H]- 499.180924 229.9
[M+NH4]+ 518.222023 224.7
[M+K]+ 539.151358 220.7
[M+H-H2O]+ 483.185460 208.9
[M+HCOO]- 545.186401 229.8
[M+CH3COO]- 559.202051 228.1
[M+Na-2H]- 521.162866 221.4
[M]+ 500.18765142 223.8
[M]- 500.18874858 223.8
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.