CID 71542350

Tj-m2010-5

Structural Information

Molecular Formula
C23H26N4OS
SMILES
C1CN(CCN1CCC(=O)NC2=NC(=CS2)C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C23H26N4OS/c28-22(25-23-24-21(18-29-23)20-9-5-2-6-10-20)11-12-26-13-15-27(16-14-26)17-19-7-3-1-4-8-19/h1-10,18H,11-17H2,(H,24,25,28)
InChIKey
DTIQJBUDKQVBLT-UHFFFAOYSA-N
Compound name
3-(4-benzylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

17
Patents

406.18274 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.19002 195.7
[M+Na]+ 429.17196 199.6
[M-H]- 405.17546 203.3
[M+NH4]+ 424.21656 203.4
[M+K]+ 445.14590 192.3
[M+H-H2O]+ 389.18000 184.1
[M+HCOO]- 451.18094 208.1
[M+CH3COO]- 465.19659 202.9
[M+Na-2H]- 427.15741 194.1
[M]+ 406.18219 193.3
[M]- 406.18329 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe