CID 22179808

1-(phenylmethanesulfonamido)cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
C1CCC(C1)(C(=O)O)NS(=O)(=O)CC2=CC=CC=C2
InChI
InChI=1S/C13H17NO4S/c15-12(16)13(8-4-5-9-13)14-19(17,18)10-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8-10H2,(H,15,16)
InChIKey
ZURYKMUWEOQRHM-UHFFFAOYSA-N
Compound name
1-(benzylsulfonylamino)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

283.08783 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 163.6
[M+Na]+ 306.07705 168.7
[M-H]- 282.08055 168.3
[M+NH4]+ 301.12165 181.8
[M+K]+ 322.05099 165.5
[M+H-H2O]+ 266.08509 158.1
[M+HCOO]- 328.08603 179.3
[M+CH3COO]- 342.10168 192.3
[M+Na-2H]- 304.06250 166.7
[M]+ 283.08728 163.0
[M]- 283.08838 163.0
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

patents stripe