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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	352.082506	172.9
[M+Na]+	374.064448	177.8
[M-H]-	350.067954	173.1
[M+NH4]+	369.109053	186.4
[M+K]+	390.038388	173.8
[M+H-H2O]+	334.072490	164.5
[M+HCOO]-	396.073431	181.3
[M+CH3COO]-	410.089081	205.0
[M+Na-2H]-	372.049896	176.0
[M]+	351.07468142	166.9
[M]-	351.07577858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe