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]+ 332.07178 170.7
[M+Na]+ 354.05372 175.9
[M-H]- 330.05722 175.4
[M+NH4]+ 349.09832 184.5
[M+K]+ 370.02766 170.6
[M+H-H2O]+ 314.06176 165.0
[M+HCOO]- 376.06270 179.5
[M+CH3COO]- 390.07835 202.6
[M+Na-2H]- 352.03917 171.8
[M]+ 331.06395 170.8
[M]- 331.06505 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.