CID 3038367

N-(4-fluorophenyl)butanethioamide

Structural Information

Molecular Formula

C₁₀H₁₂FNS

SMILES

CCCC(=S)NC1=CC=C(C=C1)F

InChI

InChI=1S/C10H12FNS/c1-2-3-10(13)12-9-6-4-8(11)5-7-9/h4-7H,2-3H2,1H3,(H,12,13)

InChIKey

MRWAICBXUCOEMW-UHFFFAOYSA-N

Compound name

N-(4-fluorophenyl)butanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.06744 Da
Monoisotopic Mass: 2.6
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]+	198.074716	139.8
[M+Na]+	220.056658	147.1
[M-H]-	196.060164	142.2
[M+NH4]+	215.101263	159.6
[M+K]+	236.030598	143.3
[M+H-H2O]+	180.064700	132.9
[M+HCOO]-	242.065641	157.7
[M+CH3COO]-	256.081291	186.1
[M+Na-2H]-	218.042106	142.1
[M]+	197.06689142	139.3
[M]-	197.06798858	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.