CID 455436

Chembl268541

Structural Information

Molecular Formula
C19H21N5OS
SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H21N5OS/c1-2-20-15-7-5-9-21-17(15)23-10-12-24(13-11-23)19(25)18-22-14-6-3-4-8-16(14)26-18/h3-9,20H,2,10-13H2,1H3
InChIKey
AJXBQEFFBCWFEQ-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-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

367.14667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15395 184.7
[M+Na]+ 390.13589 192.3
[M-H]- 366.13939 190.0
[M+NH4]+ 385.18049 194.4
[M+K]+ 406.10983 185.4
[M+H-H2O]+ 350.14393 174.2
[M+HCOO]- 412.14487 196.9
[M+CH3COO]- 426.16052 193.3
[M+Na-2H]- 388.12134 185.8
[M]+ 367.14612 184.7
[M]- 367.14722 184.7
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.