CID 17606055

4-(1-piperazinylmethyl)benzoic acid

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C1CN(CCN1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H16N2O2/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2,(H,15,16)
InChIKey
PNRGRAZXFRLSJE-UHFFFAOYSA-N
Compound name
4-(piperazin-1-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

220.12119 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 150.8
[M+Na]+ 243.11041 155.2
[M-H]- 219.11391 151.1
[M+NH4]+ 238.15501 164.4
[M+K]+ 259.08435 151.2
[M+H-H2O]+ 203.11845 142.5
[M+HCOO]- 265.11939 165.5
[M+CH3COO]- 279.13504 182.6
[M+Na-2H]- 241.09586 154.2
[M]+ 220.12064 144.1
[M]- 220.12174 144.1
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

patents stripe