CID 5070

Riluzole

Structural Information

Molecular Formula

C₈H₅F₃N₂OS

SMILES

C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N

InChI

InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

InChIKey

FTALBRSUTCGOEG-UHFFFAOYSA-N

Compound name

6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1721
References: 27253
Patents: 234.00746 Da
Monoisotopic Mass: 3.6
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]+	235.01474	144.5
[M+Na]+	256.99668	153.4
[M+NH4]+	252.04128	150.8
[M+K]+	272.97062	148.6
[M-H]-	233.00018	141.9
[M+Na-2H]-	254.98213	148.3
[M]+	234.00691	145.2
[M]-	234.00801	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe