CID 852337

690646-00-5

Structural Information

Molecular Formula
C13H16ClNO4S
SMILES
C1CCC(CC1)(C(=O)O)NS(=O)(=O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H16ClNO4S/c14-10-5-4-6-11(9-10)20(18,19)15-13(12(16)17)7-2-1-3-8-13/h4-6,9,15H,1-3,7-8H2,(H,16,17)
InChIKey
HYEVABCQNVUEMJ-UHFFFAOYSA-N
Compound name
1-[(3-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04886 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05614 166.1
[M+Na]+ 340.03808 171.7
[M-H]- 316.04158 170.9
[M+NH4]+ 335.08268 182.2
[M+K]+ 356.01202 167.1
[M+H-H2O]+ 300.04612 161.3
[M+HCOO]- 362.04706 175.3
[M+CH3COO]- 376.06271 197.9
[M+Na-2H]- 338.02353 169.9
[M]+ 317.04831 165.9
[M]- 317.04941 165.9
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.