CID 504434

Chembl195702

Structural Information

Molecular Formula
C21H26N4O2S
SMILES
CCSC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C21H26N4O2S/c1-3-28-21-22-18-6-5-17(14-19(18)27-21)26-13-10-16-8-11-25(12-9-16)20-7-4-15(2)23-24-20/h4-7,14,16H,3,8-13H2,1-2H3
InChIKey
ICMXBQBAFXTVDE-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
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 195.3
[M+Na]+ 421.16686 203.9
[M-H]- 397.17036 201.2
[M+NH4]+ 416.21146 203.2
[M+K]+ 437.14080 198.2
[M+H-H2O]+ 381.17490 184.5
[M+HCOO]- 443.17584 206.0
[M+CH3COO]- 457.19149 203.9
[M+Na-2H]- 419.15231 194.7
[M]+ 398.17709 200.0
[M]- 398.17819 200.0
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

patents stripe