CID 3107293

1-(4-nitrobenzenesulfonyl)piperidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
C1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C12H14N2O6S/c15-12(16)9-2-1-7-13(8-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16)
InChIKey
NEGZMRXQWUTVEF-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

314.05725 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06453 160.9
[M+Na]+ 337.04647 170.6
[M+NH4]+ 332.09107 166.0
[M+K]+ 353.02041 168.8
[M-H]- 313.04997 162.1
[M+Na-2H]- 335.03192 165.1
[M]+ 314.05670 162.6
[M]- 314.05780 162.6
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