CID 3042115

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

Structural Information

Molecular Formula
C15H22N2O2
SMILES
CCOC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C
InChI
InChI=1S/C15H22N2O2/c1-3-19-15(18)17-10-8-16(9-11-17)12-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKey
UVUAQCJJHFPXAT-UHFFFAOYSA-N
Compound name
ethyl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

262.16812 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.175396 163.8
[M+Na]+ 285.157338 168.8
[M-H]- 261.160844 166.7
[M+NH4]+ 280.201943 177.5
[M+K]+ 301.131278 165.9
[M+H-H2O]+ 245.165380 154.5
[M+HCOO]- 307.166321 180.4
[M+CH3COO]- 321.181971 196.4
[M+Na-2H]- 283.142786 165.7
[M]+ 262.16757142 162.0
[M]- 262.16866858 162.0
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

patents stripe