CID 56972845

5-fluoro-2-piperazinobenzoic acid

Structural Information

Molecular Formula
C11H13FN2O2
SMILES
C1CN(CCN1)C2=C(C=C(C=C2)F)C(=O)O
InChI
InChI=1S/C11H13FN2O2/c12-8-1-2-10(9(7-8)11(15)16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKey
YFHIYLRCMPTEGK-UHFFFAOYSA-N
Compound name
5-fluoro-2-piperazin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

224.0961 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10338 149.2
[M+Na]+ 247.08532 155.0
[M-H]- 223.08882 148.6
[M+NH4]+ 242.12992 162.9
[M+K]+ 263.05926 150.8
[M+H-H2O]+ 207.09336 140.3
[M+HCOO]- 269.09430 163.1
[M+CH3COO]- 283.10995 183.5
[M+Na-2H]- 245.07077 151.7
[M]+ 224.09555 141.5
[M]- 224.09665 141.5
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