CID 44669133

885268-82-6

Structural Information

Molecular Formula
C19H20ClNO5S
SMILES
C1CCC(CC1)(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3Cl
InChI
InChI=1S/C19H20ClNO5S/c20-16-6-2-3-7-17(16)26-14-8-10-15(11-9-14)27(24,25)21-19(18(22)23)12-4-1-5-13-19/h2-3,6-11,21H,1,4-5,12-13H2,(H,22,23)
InChIKey
ZBWZAQPUUFCPLM-UHFFFAOYSA-N
Compound name
1-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.07507 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.08235 189.6
[M+Na]+ 432.06429 194.6
[M-H]- 408.06779 197.1
[M+NH4]+ 427.10889 201.5
[M+K]+ 448.03823 189.4
[M+H-H2O]+ 392.07233 182.7
[M+HCOO]- 454.07327 198.5
[M+CH3COO]- 468.08892 215.3
[M+Na-2H]- 430.04974 192.9
[M]+ 409.07452 190.9
[M]- 409.07562 190.9
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.