CID 121560

Dtxsid80941109

Structural Information

Molecular Formula
C18H28N2O2
SMILES
CCC(C(=O)OC1=C(C=C(C=C1C)C)C)N2CCN(CC2)C
InChI
InChI=1S/C18H28N2O2/c1-6-16(20-9-7-19(5)8-10-20)18(21)22-17-14(3)11-13(2)12-15(17)4/h11-12,16H,6-10H2,1-5H3
InChIKey
LBNFJIJVDXOZHE-UHFFFAOYSA-N
Compound name
(2,4,6-trimethylphenyl) 2-(4-methylpiperazin-1-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.2151 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.222376 175.9
[M+Na]+ 327.204318 181.2
[M-H]- 303.207824 179.2
[M+NH4]+ 322.248923 188.5
[M+K]+ 343.178258 178.2
[M+H-H2O]+ 287.212360 166.8
[M+HCOO]- 349.213301 190.5
[M+CH3COO]- 363.228951 209.4
[M+Na-2H]- 325.189766 173.7
[M]+ 304.21455142 175.6
[M]- 304.21564858 175.6
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.