CID 3055446

1-piperazinepropionic acid, 4-(2-(benzyloxy)ethyl)-, hemihydrate

Structural Information

Molecular Formula
C16H24N2O3
SMILES
C1CN(CCN1CCC(=O)O)CCOCC2=CC=CC=C2
InChI
InChI=1S/C16H24N2O3/c19-16(20)6-7-17-8-10-18(11-9-17)12-13-21-14-15-4-2-1-3-5-15/h1-5H,6-14H2,(H,19,20)
InChIKey
AUMVSBGZUADBLE-UHFFFAOYSA-N
Compound name
3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.17868 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.18596 170.8
[M+Na]+ 315.16790 173.5
[M-H]- 291.17140 171.5
[M+NH4]+ 310.21250 181.9
[M+K]+ 331.14184 170.1
[M+H-H2O]+ 275.17594 161.0
[M+HCOO]- 337.17688 185.7
[M+CH3COO]- 351.19253 199.1
[M+Na-2H]- 313.15335 172.5
[M]+ 292.17813 168.6
[M]- 292.17923 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.