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

26970
Patents

234.00746 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.014736 140.8
[M+Na]+ 256.996678 153.0
[M-H]- 233.000184 141.0
[M+NH4]+ 252.041283 160.9
[M+K]+ 272.970618 148.8
[M+H-H2O]+ 217.004720 132.8
[M+HCOO]- 279.005661 157.3
[M+CH3COO]- 293.021311 188.2
[M+Na-2H]- 254.982126 145.3
[M]+ 234.00691142 141.0
[M]- 234.00800858 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

literature stripe

Patent stripe

patents stripe