CID 4868378

1-(2-nitro-4-sulfamoylphenyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H15N3O6S
SMILES
C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O6S/c13-22(20,21)9-1-2-10(11(7-9)15(18)19)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)(H2,13,20,21)
InChIKey
FMWAASBZQRDUQY-UHFFFAOYSA-N
Compound name
1-(2-nitro-4-sulfamoylphenyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.06815 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07543 166.5
[M+Na]+ 352.05737 170.1
[M-H]- 328.06087 169.5
[M+NH4]+ 347.10197 176.5
[M+K]+ 368.03131 162.6
[M+H-H2O]+ 312.06541 163.4
[M+HCOO]- 374.06635 179.3
[M+CH3COO]- 388.08200 197.0
[M+Na-2H]- 350.04282 170.4
[M]+ 329.06760 161.4
[M]- 329.06870 161.4
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.