CID 13362208

Sr 41172

Structural Information

Molecular Formula
C19H22ClN3O2
SMILES
CCCC(=O)OC1CCN(CC1)C2=NN=C(C=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C19H22ClN3O2/c1-2-5-19(24)25-14-10-12-23(13-11-14)18-9-8-17(21-22-18)15-6-3-4-7-16(15)20/h3-4,6-9,14H,2,5,10-13H2,1H3
InChIKey
WDNVGLUAUSKXKO-UHFFFAOYSA-N
Compound name
[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

359.14005 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14733 185.5
[M+Na]+ 382.12927 191.3
[M-H]- 358.13277 189.8
[M+NH4]+ 377.17387 194.1
[M+K]+ 398.10321 185.1
[M+H-H2O]+ 342.13731 173.8
[M+HCOO]- 404.13825 195.8
[M+CH3COO]- 418.15390 212.5
[M+Na-2H]- 380.11472 186.5
[M]+ 359.13950 185.4
[M]- 359.14060 185.4
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