CID 117604931

Fezolinetant

Structural Information

Molecular Formula
C16H15FN6OS
SMILES
C[C@@H]1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C
InChI
InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
InChIKey
PPSNFPASKFYPMN-SECBINFHSA-N
Compound name
(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

47
References

133
Patents

358.1012 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10848 182.2
[M+Na]+ 381.09042 195.0
[M-H]- 357.09392 186.2
[M+NH4]+ 376.13502 192.7
[M+K]+ 397.06436 188.4
[M+H-H2O]+ 341.09846 172.1
[M+HCOO]- 403.09940 193.1
[M+CH3COO]- 417.11505 192.2
[M+Na-2H]- 379.07587 178.8
[M]+ 358.10065 185.4
[M]- 358.10175 185.4
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