CID 24842279

4-(2-hydroxyethyl)-alpha,2-dimethyl-1-piperazinepropionic acid 2,2,2-trifluoroethyl ester

Structural Information

Molecular Formula
C13H23F3N2O3
SMILES
CC1CN(CCN1CC(C)C(=O)OCC(F)(F)F)CCO
InChI
InChI=1S/C13H23F3N2O3/c1-10(12(20)21-9-13(14,15)16)7-18-4-3-17(5-6-19)8-11(18)2/h10-11,19H,3-9H2,1-2H3
InChIKey
ZTXVHGWIXYXYSR-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.16608 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17336 172.7
[M+Na]+ 335.15530 177.1
[M-H]- 311.15880 167.1
[M+NH4]+ 330.19990 184.0
[M+K]+ 351.12924 174.9
[M+H-H2O]+ 295.16334 162.8
[M+HCOO]- 357.16428 181.5
[M+CH3COO]- 371.17993 203.8
[M+Na-2H]- 333.14075 170.7
[M]+ 312.16553 167.8
[M]- 312.16663 167.8
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.