CID 2050160

4-(piperazine-1-carbonyl)-benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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

No literature data available for this compound.

Patent stripe

patents stripe