CID 3000493

Talviraline

Structural Information

Molecular Formula
C15H20N2O3S2
SMILES
CC(C)OC(=O)N1[C@H](C(=S)NC2=C1C=C(C=C2)OC)CSC
InChI
InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1
InChIKey
GWKIPRVERALPRD-ZDUSSCGKSA-N
Compound name
propan-2-yl (2S)-7-methoxy-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

1907
Patents

340.09152 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09880 173.3
[M+Na]+ 363.08074 180.0
[M-H]- 339.08424 172.8
[M+NH4]+ 358.12534 185.6
[M+K]+ 379.05468 174.5
[M+H-H2O]+ 323.08878 166.8
[M+HCOO]- 385.08972 177.0
[M+CH3COO]- 399.10537 208.0
[M+Na-2H]- 361.06619 170.9
[M]+ 340.09097 176.8
[M]- 340.09207 176.8
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