CID 4962130

4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C13H15N3O5
SMILES
CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O5/c1-9(17)14-4-6-15(7-5-14)11-3-2-10(13(18)19)8-12(11)16(20)21/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKey
MAVOKEBVUFLMCU-UHFFFAOYSA-N
Compound name
4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.10117 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.108446 162.9
[M+Na]+ 316.090388 167.2
[M-H]- 292.093894 165.3
[M+NH4]+ 311.134993 173.5
[M+K]+ 332.064328 160.9
[M+H-H2O]+ 276.098430 158.9
[M+HCOO]- 338.099371 179.2
[M+CH3COO]- 352.115021 193.1
[M+Na-2H]- 314.075836 165.9
[M]+ 293.10062142 157.8
[M]- 293.10171858 157.8
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.