CID 10450387

Etamicastat

Structural Information

Molecular Formula
C14H15F2N3OS
SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN
InChI
InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)/t11-/m1/s1
InChIKey
CWWWTTYMUOYSQA-LLVKDONJSA-N
Compound name
4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

266
Patents

311.0904 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09768 169.5
[M+Na]+ 334.07962 179.7
[M+NH4]+ 329.12422 175.7
[M+K]+ 350.05356 173.6
[M-H]- 310.08312 170.9
[M+Na-2H]- 332.06507 171.8
[M]+ 311.08985 171.4
[M]- 311.09095 171.4
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