CID 1977716

578001-34-0

Structural Information

Molecular Formula

C₁₆H₁₅FN₆OS

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)F)C3=NC=CN=C3

InChI

InChI=1S/C16H15FN6OS/c1-2-23-15(13-9-18-6-7-19-13)21-22-16(23)25-10-14(24)20-12-5-3-4-11(17)8-12/h3-9H,2,10H2,1H3,(H,20,24)

InChIKey

QXGCWNKIKAHVDD-UHFFFAOYSA-N

Compound name

2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.1012 Da
Monoisotopic Mass: 1.1
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	180.0
[M+Na]+	381.090418	189.8
[M-H]-	357.093924	183.0
[M+NH4]+	376.135023	188.2
[M+K]+	397.064358	182.6
[M+H-H2O]+	341.098460	168.4
[M+HCOO]-	403.099401	193.9
[M+CH3COO]-	417.115051	189.2
[M+Na-2H]-	379.075866	180.8
[M]+	358.10065142	182.4
[M]-	358.10174858	182.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.