CID 2770159

394245-69-3

Structural Information

Molecular Formula
C15H21NO4S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCC(CC2)C(=O)O)C
InChI
InChI=1S/C15H21NO4S/c1-10-8-11(2)14(12(3)9-10)21(19,20)16-6-4-13(5-7-16)15(17)18/h8-9,13H,4-7H2,1-3H3,(H,17,18)
InChIKey
FATKZWGFYLEZOB-UHFFFAOYSA-N
Compound name
1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.11914 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.126416 169.1
[M+Na]+ 334.108358 175.8
[M-H]- 310.111864 173.1
[M+NH4]+ 329.152963 182.4
[M+K]+ 350.082298 172.0
[M+H-H2O]+ 294.116400 162.3
[M+HCOO]- 356.117341 179.7
[M+CH3COO]- 370.132991 202.0
[M+Na-2H]- 332.093806 168.1
[M]+ 311.11859142 169.4
[M]- 311.11968858 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.