CID 2771614

3-nitro-2-piperazin-1-ylbenzoic acid

Structural Information

Molecular Formula
C11H13N3O4
SMILES
C1CN(CCN1)C2=C(C=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H13N3O4/c15-11(16)8-2-1-3-9(14(17)18)10(8)13-6-4-12-5-7-13/h1-3,12H,4-7H2,(H,15,16)
InChIKey
BFBIXTPJJSLRIX-UHFFFAOYSA-N
Compound name
3-nitro-2-piperazin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0906 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 152.6
[M+Na]+ 274.07982 156.6
[M-H]- 250.08332 153.5
[M+NH4]+ 269.12442 164.1
[M+K]+ 290.05376 149.2
[M+H-H2O]+ 234.08786 148.9
[M+HCOO]- 296.08880 168.8
[M+CH3COO]- 310.10445 181.9
[M+Na-2H]- 272.06527 157.7
[M]+ 251.09005 144.7
[M]- 251.09115 144.7
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

No patent data available for this compound.