CID 63906

Brn 6022903

Structural Information

Molecular Formula
C28H28N4O2S
SMILES
CC1=CC=CC=C1N2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C
InChI
InChI=1S/C28H28N4O2S/c1-20-9-3-7-13-24(20)30-15-17-31(18-16-30)26(33)19-35-28-29-23-12-6-5-11-22(23)27(34)32(28)25-14-8-4-10-21(25)2/h3-14H,15-19H2,1-2H3
InChIKey
UPAPKYGHORIAHT-UHFFFAOYSA-N
Compound name
3-(2-methylphenyl)-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

484.1933 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20058 216.7
[M+Na]+ 507.18252 234.3
[M+NH4]+ 502.22712 223.4
[M+K]+ 523.15646 222.5
[M-H]- 483.18602 224.1
[M+Na-2H]- 505.16797 226.5
[M]+ 484.19275 222.0
[M]- 484.19385 222.0
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.