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]+ 284.095106 163.6
[M+Na]+ 306.077048 168.7
[M-H]- 282.080554 168.3
[M+NH4]+ 301.121653 181.8
[M+K]+ 322.050988 165.5
[M+H-H2O]+ 266.085090 158.1
[M+HCOO]- 328.086031 179.3
[M+CH3COO]- 342.101681 192.3
[M+Na-2H]- 304.062496 166.7
[M]+ 283.08728142 163.0
[M]- 283.08837858 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