CID 3045628

1-piperazinecarboxylic acid, 4-((2,4,6-trimethylphenyl)methyl)-, ethyl ester, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CCOC(=O)N1CCN(CC1)CC2=C(C=C(C=C2C)C)C
InChI
InChI=1S/C17H26N2O2/c1-5-21-17(20)19-8-6-18(7-9-19)12-16-14(3)10-13(2)11-15(16)4/h10-11H,5-9,12H2,1-4H3
InChIKey
OWSBSLJSROVBKD-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.206706 172.3
[M+Na]+ 313.188648 178.4
[M-H]- 289.192154 175.7
[M+NH4]+ 308.233253 185.6
[M+K]+ 329.162588 175.1
[M+H-H2O]+ 273.196690 163.2
[M+HCOO]- 335.197631 188.3
[M+CH3COO]- 349.213281 204.8
[M+Na-2H]- 311.174096 171.7
[M]+ 290.19888142 172.1
[M]- 290.19997858 172.1
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.