CID 3853975

1008979-95-0

Structural Information

Molecular Formula
C13H14N2O4S
SMILES
C1CCN(C(C1)C(=O)O)C2=NS(=O)(=O)C3=CC=CC=C32
InChI
InChI=1S/C13H14N2O4S/c16-13(17)10-6-3-4-8-15(10)12-9-5-1-2-7-11(9)20(18,19)14-12/h1-2,5,7,10H,3-4,6,8H2,(H,16,17)
InChIKey
PRAVGNKJPPWTPR-UHFFFAOYSA-N
Compound name
1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0674 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.074676 163.1
[M+Na]+ 317.056618 172.1
[M-H]- 293.060124 167.1
[M+NH4]+ 312.101223 180.4
[M+K]+ 333.030558 168.2
[M+H-H2O]+ 277.064660 156.7
[M+HCOO]- 339.065601 175.4
[M+CH3COO]- 353.081251 174.2
[M+Na-2H]- 315.042066 164.7
[M]+ 294.06685142 163.6
[M]- 294.06794858 163.6
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

No patent data available for this compound.