CID 3703123

855715-10-5

Structural Information

Molecular Formula
C17H17NO3S
SMILES
CC1=CC=C(C=C1)N2C(C(CCC2=O)C(=O)O)C3=CC=CS3
InChI
InChI=1S/C17H17NO3S/c1-11-4-6-12(7-5-11)18-15(19)9-8-13(17(20)21)16(18)14-3-2-10-22-14/h2-7,10,13,16H,8-9H2,1H3,(H,20,21)
InChIKey
KIQDHOPFZJKODK-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

315.09293 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10021 172.5
[M+Na]+ 338.08215 179.6
[M-H]- 314.08565 179.9
[M+NH4]+ 333.12675 187.2
[M+K]+ 354.05609 174.5
[M+H-H2O]+ 298.09019 165.1
[M+HCOO]- 360.09113 186.0
[M+CH3COO]- 374.10678 201.7
[M+Na-2H]- 336.06760 169.0
[M]+ 315.09238 171.7
[M]- 315.09348 171.7
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.