CID 3066170

4-carboxy-1-methyl-1-undecylpiperazinium bromide ethyl ester

Structural Information

Molecular Formula
C19H39N2O2
SMILES
CCCCCCCCCCC[N+]1(CCN(CC1)C(=O)OCC)C
InChI
InChI=1S/C19H39N2O2/c1-4-6-7-8-9-10-11-12-13-16-21(3)17-14-20(15-18-21)19(22)23-5-2/h4-18H2,1-3H3/q+1
InChIKey
SRVGSCXVZOCHLM-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-4-undecylpiperazin-4-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.30115 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.30843 185.8
[M+Na]+ 350.29037 187.7
[M-H]- 326.29387 184.5
[M+NH4]+ 345.33497 199.2
[M+K]+ 366.26431 179.4
[M+H-H2O]+ 310.29841 180.3
[M+HCOO]- 372.29935 199.3
[M+CH3COO]- 386.31500 204.3
[M+Na-2H]- 348.27582 187.6
[M]+ 327.30060 186.3
[M]- 327.30170 186.3
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.