CID 63910

Brn 6022016

Structural Information

Molecular Formula
C28H28N4O2S
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C
InChI
InChI=1S/C28H28N4O2S/c1-20-11-13-22(14-12-20)30-15-17-31(18-16-30)26(33)19-35-28-29-24-9-5-4-8-23(24)27(34)32(28)25-10-6-3-7-21(25)2/h3-14H,15-19H2,1-2H3
InChIKey
OIILUNDXNJVVJD-UHFFFAOYSA-N
Compound name
3-(2-methylphenyl)-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

484.1933 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20058 220.3
[M+Na]+ 507.18252 227.0
[M-H]- 483.18602 227.3
[M+NH4]+ 502.22712 222.8
[M+K]+ 523.15646 217.6
[M+H-H2O]+ 467.19056 206.4
[M+HCOO]- 529.19150 227.0
[M+CH3COO]- 543.20715 225.7
[M+Na-2H]- 505.16797 218.4
[M]+ 484.19275 219.8
[M]- 484.19385 219.8
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.