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

5
Annotation Hits: 48
References: 136
Patents: 358.1012 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	359.108476	182.2
[M+Na]+	381.090418	195.0
[M-H]-	357.093924	186.2
[M+NH4]+	376.135023	192.7
[M+K]+	397.064358	188.4
[M+H-H2O]+	341.098460	172.1
[M+HCOO]-	403.099401	193.1
[M+CH3COO]-	417.115051	192.2
[M+Na-2H]-	379.075866	178.8
[M]+	358.10065142	185.4
[M]-	358.10174858	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe