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

literature stripe

Patent stripe

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