CID 2473191

1-(4-acetylbenzenesulfonyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H17NO5S
SMILES
CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)O
InChI
InChI=1S/C14H17NO5S/c1-10(16)11-2-4-13(5-3-11)21(19,20)15-8-6-12(7-9-15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKey
YMQWMSXAECMZQU-UHFFFAOYSA-N
Compound name
1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.08273 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09001 167.2
[M+Na]+ 334.07195 172.3
[M-H]- 310.07545 170.5
[M+NH4]+ 329.11655 179.5
[M+K]+ 350.04589 169.2
[M+H-H2O]+ 294.07999 160.1
[M+HCOO]- 356.08093 177.5
[M+CH3COO]- 370.09658 198.8
[M+Na-2H]- 332.05740 167.2
[M]+ 311.08218 166.4
[M]- 311.08328 166.4
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.