CID 773542

674819-28-4

Structural Information

Molecular Formula
C14H18ClNO4S
SMILES
C1CC(CCC1CNS(=O)(=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C14H18ClNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18)
InChIKey
QSAMXYYSGGMNTJ-UHFFFAOYSA-N
Compound name
4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

331.0645 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.071776 170.7
[M+Na]+ 354.053718 175.9
[M-H]- 330.057224 175.4
[M+NH4]+ 349.098323 184.5
[M+K]+ 370.027658 170.6
[M+H-H2O]+ 314.061760 165.0
[M+HCOO]- 376.062701 179.5
[M+CH3COO]- 390.078351 202.6
[M+Na-2H]- 352.039166 171.8
[M]+ 331.06395142 170.8
[M]- 331.06504858 170.8
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.