CID 3046280

61897-45-8

Structural Information

Molecular Formula
C19H30N2O3
SMILES
CCCC(C1=CC=CC=C1)OCCN2CCN(CC2)CCC(=O)O
InChI
InChI=1S/C19H30N2O3/c1-2-6-18(17-7-4-3-5-8-17)24-16-15-21-13-11-20(12-14-21)10-9-19(22)23/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,22,23)
InChIKey
HQNGMBDDAMDUPG-UHFFFAOYSA-N
Compound name
3-[4-[2-(1-phenylbutoxy)ethyl]piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.22565 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.232926 184.0
[M+Na]+ 357.214868 185.2
[M-H]- 333.218374 184.3
[M+NH4]+ 352.259473 193.3
[M+K]+ 373.188808 181.6
[M+H-H2O]+ 317.222910 173.8
[M+HCOO]- 379.223851 196.9
[M+CH3COO]- 393.239501 208.9
[M+Na-2H]- 355.200316 183.0
[M]+ 334.22510142 182.3
[M]- 334.22619858 182.3
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.