CID 3065844

4-(1-carboxy-2-methylpropyl)-1-ethyl-1-methylpiperazinium iodide ethyl ester

Structural Information

Molecular Formula
C14H29N2O2
SMILES
CC[N+]1(CCN(CC1)C(C(C)C)C(=O)OCC)C
InChI
InChI=1S/C14H29N2O2/c1-6-16(5)10-8-15(9-11-16)13(12(3)4)14(17)18-7-2/h12-13H,6-11H2,1-5H3/q+1
InChIKey
KOHBJLBSAPGOCC-UHFFFAOYSA-N
Compound name
ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.2229 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.23018 161.9
[M+Na]+ 280.21212 165.5
[M-H]- 256.21562 161.8
[M+NH4]+ 275.25672 178.1
[M+K]+ 296.18606 159.5
[M+H-H2O]+ 240.22016 158.0
[M+HCOO]- 302.22110 175.2
[M+CH3COO]- 316.23675 191.6
[M+Na-2H]- 278.19757 164.2
[M]+ 257.22235 159.5
[M]- 257.22345 159.5
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.