CID 3066336

4-carboxy-1-methyl-1-nonylpiperazinium iodide ethyl ester

Structural Information

Molecular Formula
C17H35N2O2
SMILES
CCCCCCCCC[N+]1(CCN(CC1)C(=O)OCC)C
InChI
InChI=1S/C17H35N2O2/c1-4-6-7-8-9-10-11-14-19(3)15-12-18(13-16-19)17(20)21-5-2/h4-16H2,1-3H3/q+1
InChIKey
YXQVCUCKYMMVHM-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.26987 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.27715 176.9
[M+Na]+ 322.25909 179.6
[M-H]- 298.26259 176.0
[M+NH4]+ 317.30369 191.4
[M+K]+ 338.23303 171.9
[M+H-H2O]+ 282.26713 171.8
[M+HCOO]- 344.26807 191.1
[M+CH3COO]- 358.28372 198.3
[M+Na-2H]- 320.24454 179.7
[M]+ 299.26932 176.7
[M]- 299.27042 176.7
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.