CID 130188

124436-97-1

Structural Information

Molecular Formula
C22H29N3O3
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCC2CCN(CC2)C3=NN=C(C=C3)C
InChI
InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
InChIKey
UEIUDEUUVLYRFV-UHFFFAOYSA-N
Compound name
ethyl 4-[3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

383.2209 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.22818 196.2
[M+Na]+ 406.21012 199.7
[M-H]- 382.21362 200.1
[M+NH4]+ 401.25472 202.7
[M+K]+ 422.18406 194.9
[M+H-H2O]+ 366.21816 183.4
[M+HCOO]- 428.21910 210.2
[M+CH3COO]- 442.23475 219.8
[M+Na-2H]- 404.19557 196.1
[M]+ 383.22035 196.2
[M]- 383.22145 196.2
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.