CID 2241577

690645-95-5

Structural Information

Molecular Formula
C14H16F3NO4S
SMILES
C1CCC(CC1)(C(=O)O)NS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C14H16F3NO4S/c15-14(16,17)10-5-4-6-11(9-10)23(21,22)18-13(12(19)20)7-2-1-3-8-13/h4-6,9,18H,1-3,7-8H2,(H,19,20)
InChIKey
DDEMDTVJTHGHDA-UHFFFAOYSA-N
Compound name
1-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

351.07523 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08251 172.9
[M+Na]+ 374.06445 177.8
[M-H]- 350.06795 173.1
[M+NH4]+ 369.10905 186.4
[M+K]+ 390.03839 173.8
[M+H-H2O]+ 334.07249 164.5
[M+HCOO]- 396.07343 181.3
[M+CH3COO]- 410.08908 205.0
[M+Na-2H]- 372.04990 176.0
[M]+ 351.07468 166.9
[M]- 351.07578 166.9
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

patents stripe