CID 504435

Schembl10327531

Structural Information

Molecular Formula
C20H23ClN4O2S
SMILES
CCSC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN4O2S/c1-2-28-20-22-16-4-3-15(13-17(16)27-20)26-12-9-14-7-10-25(11-8-14)19-6-5-18(21)23-24-19/h3-6,13-14H,2,7-12H2,1H3
InChIKey
VVBZBZROYAWWQI-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethylsulfanyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

418.12302 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13030 196.7
[M+Na]+ 441.11224 206.1
[M-H]- 417.11574 202.5
[M+NH4]+ 436.15684 204.6
[M+K]+ 457.08618 199.8
[M+H-H2O]+ 401.12028 186.1
[M+HCOO]- 463.12122 202.9
[M+CH3COO]- 477.13687 205.2
[M+Na-2H]- 439.09769 196.1
[M]+ 418.12247 202.9
[M]- 418.12357 202.9
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