CID 2738563

Mixcom4_000290

Structural Information

Molecular Formula
C21H23N3OS
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CSC4=CC=CC=C43
InChI
InChI=1S/C21H23N3OS/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)14-22-21(25)19-15-26-20-5-3-2-4-18(19)20/h2-9,15H,10-14H2,1H3,(H,22,25)
InChIKey
GUAGSUJVKKJORF-UHFFFAOYSA-N
Compound name
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

365.1562 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.163476 185.6
[M+Na]+ 388.145418 192.2
[M-H]- 364.148924 193.2
[M+NH4]+ 383.190023 198.2
[M+K]+ 404.119358 185.5
[M+H-H2O]+ 348.153460 176.1
[M+HCOO]- 410.154401 199.7
[M+CH3COO]- 424.170051 194.9
[M+Na-2H]- 386.130866 185.7
[M]+ 365.15565142 185.3
[M]- 365.15674858 185.3
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

No patent data available for this compound.