CID 42773975

1170034-47-5

Structural Information

Molecular Formula

C₁₃H₁₂FNS

SMILES

C1CNC(C2=C1SC=C2)C3=CC=C(C=C3)F

InChI

InChI=1S/C13H12FNS/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7H2

InChIKey

LJRZKBCXVFASGK-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 233.06744 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]+	234.07472	147.5
[M+Na]+	256.05666	156.3
[M-H]-	232.06016	151.3
[M+NH4]+	251.10126	167.1
[M+K]+	272.03060	150.4
[M+H-H2O]+	216.06470	140.4
[M+HCOO]-	278.06564	161.5
[M+CH3COO]-	292.08129	159.5
[M+Na-2H]-	254.04211	149.3
[M]+	233.06689	144.2
[M]-	233.06799	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe