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
8
Annotation Hits

1736
References

26631
Patents

234.00746 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.01474 140.8
[M+Na]+ 256.99668 153.0
[M-H]- 233.00018 141.0
[M+NH4]+ 252.04128 160.9
[M+K]+ 272.97062 148.8
[M+H-H2O]+ 217.00472 132.8
[M+HCOO]- 279.00566 157.3
[M+CH3COO]- 293.02131 188.2
[M+Na-2H]- 254.98213 145.3
[M]+ 234.00691 141.0
[M]- 234.00801 141.0
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

No patent data available for this compound.