CID 154699956

Ns00117674

Structural Information

Molecular Formula
C16H21NO5S
SMILES
C1C2CC(C1C(C2NS(=O)(=O)C3=CC=CC=C3)CCC(=O)O)O
InChI
InChI=1S/C16H21NO5S/c18-14-9-10-8-13(14)12(6-7-15(19)20)16(10)17-23(21,22)11-4-2-1-3-5-11/h1-5,10,12-14,16-18H,6-9H2,(H,19,20)
InChIKey
SINNEOMVGGONDX-UHFFFAOYSA-N
Compound name
3-[3-(benzenesulfonamido)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.11404 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12132 177.6
[M+Na]+ 362.10326 182.8
[M-H]- 338.10676 180.9
[M+NH4]+ 357.14786 195.0
[M+K]+ 378.07720 179.1
[M+H-H2O]+ 322.11130 173.8
[M+HCOO]- 384.11224 189.9
[M+CH3COO]- 398.12789 204.8
[M+Na-2H]- 360.08871 177.5
[M]+ 339.11349 179.2
[M]- 339.11459 179.2
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.