CID 35783

2-ethyl-2-methylhexanoic acid 3-(4-methyl-1-piperazinyl)propyl ester hydrochloride

Structural Information

Molecular Formula
C17H34N2O2
SMILES
CCCCC(C)(CC)C(=O)OCCCN1CCN(CC1)C
InChI
InChI=1S/C17H34N2O2/c1-5-7-9-17(3,6-2)16(20)21-15-8-10-19-13-11-18(4)12-14-19/h5-15H2,1-4H3
InChIKey
BLOLIPDRRQOASJ-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)propyl 2-ethyl-2-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.26202 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.26930 179.5
[M+Na]+ 321.25124 181.8
[M-H]- 297.25474 178.3
[M+NH4]+ 316.29584 192.1
[M+K]+ 337.22518 179.8
[M+H-H2O]+ 281.25928 171.3
[M+HCOO]- 343.26022 192.5
[M+CH3COO]- 357.27587 206.7
[M+Na-2H]- 319.23669 179.4
[M]+ 298.26147 180.5
[M]- 298.26257 180.5
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.