CID 2774431

303144-50-5

Structural Information

Molecular Formula

C₁₃H₈FNOS

SMILES

C1=CC=C(C(=C1)C(=O)C2=CC=C(S2)CC#N)F

InChI

InChI=1S/C13H8FNOS/c14-11-4-2-1-3-10(11)13(16)12-6-5-9(17-12)7-8-15/h1-6H,7H2

InChIKey

RLRKKMNSIAYGNS-UHFFFAOYSA-N

Compound name

2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 245.03107 Da
Monoisotopic Mass: 3.1
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]+	246.03835	159.0
[M+Na]+	268.02029	170.9
[M-H]-	244.02379	164.5
[M+NH4]+	263.06489	176.9
[M+K]+	283.99423	165.1
[M+H-H2O]+	228.02833	145.4
[M+HCOO]-	290.02927	174.3
[M+CH3COO]-	304.04492	202.0
[M+Na-2H]-	266.00574	158.5
[M]+	245.03052	155.5
[M]-	245.03162	155.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.