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

107
Patents

220.12119 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 150.8
[M+Na]+ 243.110408 155.2
[M-H]- 219.113914 151.1
[M+NH4]+ 238.155013 164.4
[M+K]+ 259.084348 151.2
[M+H-H2O]+ 203.118450 142.5
[M+HCOO]- 265.119391 165.5
[M+CH3COO]- 279.135041 182.6
[M+Na-2H]- 241.095856 154.2
[M]+ 220.12064142 144.1
[M]- 220.12173858 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