CID 214592

3-piperidinopropyl 2,2,4,4-tetramethylvalerate methiodide

Structural Information

Molecular Formula
C18H36NO2
SMILES
CC(C)(C)CC(C)(C)C(=O)OCCC[N+]1(CCCCC1)C
InChI
InChI=1S/C18H36NO2/c1-17(2,3)15-18(4,5)16(20)21-14-10-13-19(6)11-8-7-9-12-19/h7-15H2,1-6H3/q+1
InChIKey
JWSBLTYAQSJNFJ-UHFFFAOYSA-N
Compound name
3-(1-methylpiperidin-1-ium-1-yl)propyl 2,2,4,4-tetramethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.2746 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.28188 175.5
[M+Na]+ 321.26382 177.9
[M-H]- 297.26732 176.2
[M+NH4]+ 316.30842 191.5
[M+K]+ 337.23776 171.0
[M+H-H2O]+ 281.27186 172.7
[M+HCOO]- 343.27280 187.7
[M+CH3COO]- 357.28845 198.2
[M+Na-2H]- 319.24927 180.8
[M]+ 298.27405 174.0
[M]- 298.27515 174.0
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.