CID 9859774

N-hydroxy riluzole

Structural Information

Molecular Formula

C₈H₅F₃N₂O₂S

SMILES

C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)NO

InChI

InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-4-1-2-5-6(3-4)16-7(12-5)13-14/h1-3,14H,(H,12,13)

InChIKey

MFGRTKLVQQZZIE-UHFFFAOYSA-N

Compound name

N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 250.00238 Da
Monoisotopic Mass: 3.8
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]+	251.00966	147.3
[M+Na]+	272.99160	155.4
[M+NH4]+	268.03620	152.8
[M+K]+	288.96554	151.2
[M-H]-	248.99510	143.9
[M+Na-2H]-	270.97705	150.5
[M]+	250.00183	147.5
[M]-	250.00293	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe