CID 1402890

2-(4-benzylpiperazin-1-yl)acetic acid dihydrochloride

Structural Information

Molecular Formula
C13H18N2O2
SMILES
C1CN(CCN1CC2=CC=CC=C2)CC(=O)O
InChI
InChI=1S/C13H18N2O2/c16-13(17)11-15-8-6-14(7-9-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,17)
InChIKey
FNCALUISHXHMND-UHFFFAOYSA-N
Compound name
2-(4-benzylpiperazin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

234.13683 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 154.8
[M+Na]+ 257.12605 159.1
[M-H]- 233.12955 156.2
[M+NH4]+ 252.17065 168.5
[M+K]+ 273.09999 155.8
[M+H-H2O]+ 217.13409 145.9
[M+HCOO]- 279.13503 170.6
[M+CH3COO]- 293.15068 188.1
[M+Na-2H]- 255.11150 158.0
[M]+ 234.13628 150.2
[M]- 234.13738 150.2
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.