CID 9803433

Mk-0752

Structural Information

Molecular Formula
C21H21ClF2O4S
SMILES
C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)
InChIKey
XCGJIFAKUZNNOR-UHFFFAOYSA-N
Compound name
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

36
References

153
Patents

442.08173 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.08901 196.1
[M+Na]+ 465.07095 203.1
[M-H]- 441.07445 201.3
[M+NH4]+ 460.11555 207.6
[M+K]+ 481.04489 196.1
[M+H-H2O]+ 425.07899 187.6
[M+HCOO]- 487.07993 201.0
[M+CH3COO]- 501.09558 221.5
[M+Na-2H]- 463.05640 195.0
[M]+ 442.08118 196.2
[M]- 442.08228 196.2
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

patents stripe