CID 504433

Schembl12711210

Structural Information

Molecular Formula
C19H21ClN4O2S
SMILES
CSC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)Cl
InChI
InChI=1S/C19H21ClN4O2S/c1-27-19-21-15-3-2-14(12-16(15)26-19)25-11-8-13-6-9-24(10-7-13)18-5-4-17(20)22-23-18/h2-5,12-13H,6-11H2,1H3
InChIKey
KEKZXBFYWSUBKO-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]-2-methylsulfanyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.10736 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11464 192.5
[M+Na]+ 427.09658 202.4
[M-H]- 403.10008 198.5
[M+NH4]+ 422.14118 201.0
[M+K]+ 443.07052 196.3
[M+H-H2O]+ 387.10462 182.1
[M+HCOO]- 449.10556 199.1
[M+CH3COO]- 463.12121 201.5
[M+Na-2H]- 425.08203 192.4
[M]+ 404.10681 198.5
[M]- 404.10791 198.5
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