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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00966 143.4
[M+Na]+ 272.99160 154.9
[M-H]- 248.99510 142.7
[M+NH4]+ 268.03620 162.3
[M+K]+ 288.96554 150.7
[M+H-H2O]+ 232.99964 135.5
[M+HCOO]- 295.00058 159.3
[M+CH3COO]- 309.01623 188.4
[M+Na-2H]- 270.97705 148.8
[M]+ 250.00183 144.2
[M]- 250.00293 144.2
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