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]+ 294.10845 162.9
[M+Na]+ 316.09039 167.2
[M-H]- 292.09389 165.3
[M+NH4]+ 311.13499 173.5
[M+K]+ 332.06433 160.9
[M+H-H2O]+ 276.09843 158.9
[M+HCOO]- 338.09937 179.2
[M+CH3COO]- 352.11502 193.1
[M+Na-2H]- 314.07584 165.9
[M]+ 293.10062 157.8
[M]- 293.10172 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.