CID 504445

Schembl14491325

Structural Information

Molecular Formula
C22H28N4O2S
SMILES
CCCOC1=NC2=C(S1)C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C22H28N4O2S/c1-3-13-28-22-23-19-15-18(5-6-20(19)29-22)27-14-10-17-8-11-26(12-9-17)21-7-4-16(2)24-25-21/h4-7,15,17H,3,8-14H2,1-2H3
InChIKey
YVINMWVEMMRSEU-UHFFFAOYSA-N
Compound name
5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

412.1933 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20058 199.1
[M+Na]+ 435.18252 206.8
[M-H]- 411.18602 204.1
[M+NH4]+ 430.22712 207.6
[M+K]+ 451.15646 200.0
[M+H-H2O]+ 395.19056 187.9
[M+HCOO]- 457.19150 210.2
[M+CH3COO]- 471.20715 207.1
[M+Na-2H]- 433.16797 197.9
[M]+ 412.19275 203.5
[M]- 412.19385 203.5
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

patents stripe