CID 449026

(methylpyridazine piperidine butyloxyphenyl)ethylacetate

Structural Information

Molecular Formula
C23H31N3O3
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC2CCN(CC2)C3=NN=C(C=C3)C
InChI
InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
InChIKey
AQILFLLHLFBLLG-UHFFFAOYSA-N
Compound name
ethyl 4-[4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.23654 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.24382 200.4
[M+Na]+ 420.22576 203.5
[M-H]- 396.22926 204.2
[M+NH4]+ 415.27036 206.4
[M+K]+ 436.19970 198.5
[M+H-H2O]+ 380.23380 187.5
[M+HCOO]- 442.23474 214.2
[M+CH3COO]- 456.25039 222.7
[M+Na-2H]- 418.21121 199.9
[M]+ 397.23599 200.8
[M]- 397.23709 200.8
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

No patent data available for this compound.