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 223.0
[M+Na]+ 523.17742 229.2
[M-H]- 499.18092 229.9
[M+NH4]+ 518.22202 224.7
[M+K]+ 539.15136 220.7
[M+H-H2O]+ 483.18546 208.9
[M+HCOO]- 545.18640 229.8
[M+CH3COO]- 559.20205 228.1
[M+Na-2H]- 521.16287 221.4
[M]+ 500.18765 223.8
[M]- 500.18875 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.