CID 504462

Chembl2062893

Structural Information

Molecular Formula
C21H26N4O2S
SMILES
CCOC1=NSC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C21H26N4O2S/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
InChIKey
WKGISLZZMYJORN-UHFFFAOYSA-N
Compound name
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

398.17764 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18492 195.0
[M+Na]+ 421.16686 203.2
[M-H]- 397.17036 200.2
[M+NH4]+ 416.21146 204.1
[M+K]+ 437.14080 196.6
[M+H-H2O]+ 381.17490 184.0
[M+HCOO]- 443.17584 206.4
[M+CH3COO]- 457.19149 203.4
[M+Na-2H]- 419.15231 194.3
[M]+ 398.17709 199.2
[M]- 398.17819 199.2
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