CID 3067324

Brn 6017497

Structural Information

Molecular Formula
C26H24N4O2S
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5
InChI
InChI=1S/C26H24N4O2S/c31-24(29-17-15-28(16-18-29)20-9-3-1-4-10-20)19-33-26-27-23-14-8-7-13-22(23)25(32)30(26)21-11-5-2-6-12-21/h1-14H,15-19H2
InChIKey
ICSKBXLHXJMSID-UHFFFAOYSA-N
Compound name
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

456.162 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16928 209.9
[M+Na]+ 479.15122 215.9
[M-H]- 455.15472 216.5
[M+NH4]+ 474.19582 213.1
[M+K]+ 495.12516 206.8
[M+H-H2O]+ 439.15926 196.2
[M+HCOO]- 501.16020 217.4
[M+CH3COO]- 515.17585 215.6
[M+Na-2H]- 477.13667 210.6
[M]+ 456.16145 208.0
[M]- 456.16255 208.0
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

patents stripe