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]+ 235.10773 152.6
[M+Na]+ 257.08967 157.0
[M-H]- 233.09317 153.1
[M+NH4]+ 252.13427 165.5
[M+K]+ 273.06361 153.6
[M+H-H2O]+ 217.09771 144.4
[M+HCOO]- 279.09865 166.7
[M+CH3COO]- 293.11430 184.2
[M+Na-2H]- 255.07512 154.9
[M]+ 234.09990 146.0
[M]- 234.10100 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