CID 504443

Schembl10327377

Structural Information

Molecular Formula
C22H29N5OS
SMILES
CCCNC1=NC2=C(S1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C22H29N5OS/c1-3-11-23-22-24-19-6-5-18(15-20(19)29-22)28-14-10-17-8-12-27(13-9-17)21-7-4-16(2)25-26-21/h4-7,15,17H,3,8-14H2,1-2H3,(H,23,24)
InChIKey
CFIMKZXUPMUVEF-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-N-propyl-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

411.2093 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21658 197.8
[M+Na]+ 434.19852 204.8
[M-H]- 410.20202 202.7
[M+NH4]+ 429.24312 206.1
[M+K]+ 450.17246 197.3
[M+H-H2O]+ 394.20656 186.5
[M+HCOO]- 456.20750 209.7
[M+CH3COO]- 470.22315 205.5
[M+Na-2H]- 432.18397 197.7
[M]+ 411.20875 200.4
[M]- 411.20985 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.