CID 63905

Brn 6020911

Structural Information

Molecular Formula
C26H23ClN4O2S
SMILES
C1CN(CCN1C2=CC=C(C=C2)Cl)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5
InChI
InChI=1S/C26H23ClN4O2S/c27-19-10-12-20(13-11-19)29-14-16-30(17-15-29)24(32)18-34-26-28-23-9-5-4-8-22(23)25(33)31(26)21-6-2-1-3-7-21/h1-13H,14-18H2
InChIKey
WBNJDRBGYGFEKO-UHFFFAOYSA-N
Compound name
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.12302 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.13030 213.8
[M+Na]+ 513.11224 232.3
[M+NH4]+ 508.15684 221.2
[M+K]+ 529.08618 219.8
[M-H]- 489.11574 221.3
[M+Na-2H]- 511.09769 224.4
[M]+ 490.12247 219.5
[M]- 490.12357 219.5
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.