CID 258317

3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid dihydrochloride

Structural Information

Molecular Formula
C14H20N2O2
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CCC(=O)O
InChI
InChI=1S/C14H20N2O2/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18/h2-4,11H,5-10H2,1H3,(H,17,18)
InChIKey
GDDMWIBZSURPKZ-UHFFFAOYSA-N
Compound name
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.15248 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.159756 159.3
[M+Na]+ 271.141698 164.1
[M-H]- 247.145204 160.9
[M+NH4]+ 266.186303 172.7
[M+K]+ 287.115638 160.6
[M+H-H2O]+ 231.149740 150.5
[M+HCOO]- 293.150681 174.7
[M+CH3COO]- 307.166331 192.2
[M+Na-2H]- 269.127146 161.3
[M]+ 248.15193142 155.5
[M]- 248.15302858 155.5
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.