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]+ 312.090006 167.2
[M+Na]+ 334.071948 172.3
[M-H]- 310.075454 170.5
[M+NH4]+ 329.116553 179.5
[M+K]+ 350.045888 169.2
[M+H-H2O]+ 294.079990 160.1
[M+HCOO]- 356.080931 177.5
[M+CH3COO]- 370.096581 198.8
[M+Na-2H]- 332.057396 167.2
[M]+ 311.08218142 166.4
[M]- 311.08327858 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.