CID 3107292

1-(4-nitrobenzenesulfonyl)piperidine-2-carboxylic acid

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
C1CCN(C(C1)C(=O)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O6S/c15-12(16)11-3-1-2-8-13(11)21(19,20)10-6-4-9(5-7-10)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)
InChIKey
XIEJNYFIRWWUEH-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

314.05725 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06453 164.3
[M+Na]+ 337.04647 168.2
[M-H]- 313.04997 167.8
[M+NH4]+ 332.09107 175.4
[M+K]+ 353.02041 161.1
[M+H-H2O]+ 297.05451 161.4
[M+HCOO]- 359.05545 176.9
[M+CH3COO]- 373.07110 191.3
[M+Na-2H]- 335.03192 168.8
[M]+ 314.05670 160.6
[M]- 314.05780 160.6
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