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 214.9
[M+Na]+ 513.11224 222.2
[M-H]- 489.11574 221.7
[M+NH4]+ 508.15684 217.9
[M+K]+ 529.08618 212.6
[M+H-H2O]+ 473.12028 201.5
[M+HCOO]- 535.12122 217.9
[M+CH3COO]- 549.13687 220.6
[M+Na-2H]- 511.09769 214.5
[M]+ 490.12247 215.8
[M]- 490.12357 215.8
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.