CID 438942

(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1h-quinolizin-5-ium-1-yl)methyl 2-(2,4-dichlorophenoxy)acetate

Structural Information

Molecular Formula
C19H26Cl2NO3
SMILES
C[N+]12CCCCC1C(CCC2)COC(=O)COC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H26Cl2NO3/c1-22-9-3-2-6-17(22)14(5-4-10-22)12-25-19(23)13-24-18-8-7-15(20)11-16(18)21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3/q+1
InChIKey
AKHPLUPJRABLGT-UHFFFAOYSA-N
Compound name
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(2,4-dichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.12897 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13625 188.4
[M+Na]+ 409.11819 193.1
[M-H]- 385.12169 192.1
[M+NH4]+ 404.16279 202.4
[M+K]+ 425.09213 182.0
[M+H-H2O]+ 369.12623 183.5
[M+HCOO]- 431.12717 192.0
[M+CH3COO]- 445.14282 208.4
[M+Na-2H]- 407.10364 190.7
[M]+ 386.12842 187.3
[M]- 386.12952 187.3
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

No patent data available for this compound.