CID 455388

Chembl6770

Structural Information

Molecular Formula
C20H22N4OS
SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C20H22N4OS/c1-2-21-16-7-5-9-22-19(16)23-10-12-24(13-11-23)20(25)18-14-15-6-3-4-8-17(15)26-18/h3-9,14,21H,2,10-13H2,1H3
InChIKey
VMJNTJYYMUQKTG-UHFFFAOYSA-N
Compound name
1-benzothiophen-2-yl-[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.15143 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15871 185.1
[M+Na]+ 389.14065 192.2
[M-H]- 365.14415 191.6
[M+NH4]+ 384.18525 196.3
[M+K]+ 405.11459 185.4
[M+H-H2O]+ 349.14869 175.0
[M+HCOO]- 411.14963 198.2
[M+CH3COO]- 425.16528 194.1
[M+Na-2H]- 387.12610 185.7
[M]+ 366.15088 185.0
[M]- 366.15198 185.0
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.