CID 121488186

Troriluzole

Structural Information

Molecular Formula
C15H16F3N5O4S
SMILES
CN(CC(=O)NC1=NC2=C(S1)C=C(C=C2)OC(F)(F)F)C(=O)CNC(=O)CN
InChI
InChI=1S/C15H16F3N5O4S/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25)
InChIKey
YBZSGIWIPOUSHY-UHFFFAOYSA-N
Compound name
2-amino-N-[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxoethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

232
Patents

419.08752 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09480 188.1
[M+Na]+ 442.07674 193.1
[M-H]- 418.08024 188.3
[M+NH4]+ 437.12134 199.0
[M+K]+ 458.05068 191.0
[M+H-H2O]+ 402.08478 177.5
[M+HCOO]- 464.08572 203.5
[M+CH3COO]- 478.10137 232.5
[M+Na-2H]- 440.06219 189.1
[M]+ 419.08697 189.6
[M]- 419.08807 189.6
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.