CID 63613

Brn 6023661

Structural Information

Molecular Formula
C28H28N4O3S
SMILES
CC1=CC=CC=C1N2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)OC
InChI
InChI=1S/C28H28N4O3S/c1-20-7-3-6-10-25(20)30-15-17-31(18-16-30)26(33)19-36-28-29-24-9-5-4-8-23(24)27(34)32(28)21-11-13-22(35-2)14-12-21/h3-14H,15-19H2,1-2H3
InChIKey
YPXCEDSAQBDHGF-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-[2-[4-(2-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]+ 501.19548 219.6
[M+Na]+ 523.17742 236.7
[M+NH4]+ 518.22202 225.8
[M+K]+ 539.15136 225.5
[M-H]- 499.18092 226.6
[M+Na-2H]- 521.16287 229.1
[M]+ 500.18765 224.7
[M]- 500.18875 224.7
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.