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]+ 249.15976 159.3
[M+Na]+ 271.14170 164.1
[M-H]- 247.14520 160.9
[M+NH4]+ 266.18630 172.7
[M+K]+ 287.11564 160.6
[M+H-H2O]+ 231.14974 150.5
[M+HCOO]- 293.15068 174.7
[M+CH3COO]- 307.16633 192.2
[M+Na-2H]- 269.12715 161.3
[M]+ 248.15193 155.5
[M]- 248.15303 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.