CID 933308

618416-12-9

Structural Information

Molecular Formula

C₁₆H₁₅FN₄S

SMILES

CCN1C(=NN=C1SCC2=CC(=CC=C2)F)C3=CN=CC=C3

InChI

InChI=1S/C16H15FN4S/c1-2-21-15(13-6-4-8-18-10-13)19-20-16(21)22-11-12-5-3-7-14(17)9-12/h3-10H,2,11H2,1H3

InChIKey

NXMHWZYNXMPBJK-UHFFFAOYSA-N

Compound name

3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 314.10016 Da
Monoisotopic Mass: 2.8
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]+	315.10744	171.3
[M+Na]+	337.08938	186.4
[M+NH4]+	332.13398	178.6
[M+K]+	353.06332	177.8
[M-H]-	313.09288	174.6
[M+Na-2H]-	335.07483	180.4
[M]+	314.09961	174.9
[M]-	314.10071	174.9

Literature stripe

literature stripe

Patent stripe

patents stripe