CID 103663577

1695401-96-7

Structural Information

Molecular Formula

C₁₄H₁₆F₃NO₄S

SMILES

CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)SC(F)(F)F)C(=O)O

InChI

InChI=1S/C14H16F3NO4S/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)23-14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)

InChIKey

KWVLNYLWJARMHN-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.07523 Da
Monoisotopic Mass: 3.9
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	174.8
[M+Na]+	374.064448	179.8
[M-H]-	350.067954	172.6
[M+NH4]+	369.109053	187.0
[M+K]+	390.038388	177.0
[M+H-H2O]+	334.072490	166.0
[M+HCOO]-	396.073431	183.8
[M+CH3COO]-	410.089081	208.9
[M+Na-2H]-	372.049896	174.1
[M]+	351.07468142	173.9
[M]-	351.07577858	173.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.