CID 2760422

2-(piperazin-1-ylcarbonyl)benzoic acid

Structural Information

Molecular Formula
C12H14N2O3
SMILES
C1CN(CCN1)C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-4,13H,5-8H2,(H,16,17)
InChIKey
FZYJHCSEASCMOO-UHFFFAOYSA-N
Compound name
2-(piperazine-1-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

234.10045 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 152.6
[M+Na]+ 257.089668 157.0
[M-H]- 233.093174 153.1
[M+NH4]+ 252.134273 165.5
[M+K]+ 273.063608 153.6
[M+H-H2O]+ 217.097710 144.4
[M+HCOO]- 279.098651 166.7
[M+CH3COO]- 293.114301 184.2
[M+Na-2H]- 255.075116 154.9
[M]+ 234.09990142 146.0
[M]- 234.10099858 146.0
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

patents stripe