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

8
Patents

314.05725 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.064526 164.3
[M+Na]+ 337.046468 168.2
[M-H]- 313.049974 167.8
[M+NH4]+ 332.091073 175.4
[M+K]+ 353.020408 161.1
[M+H-H2O]+ 297.054510 161.4
[M+HCOO]- 359.055451 176.9
[M+CH3COO]- 373.071101 191.3
[M+Na-2H]- 335.031916 168.8
[M]+ 314.05670142 160.6
[M]- 314.05779858 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