CID 6269152

4-(phenylsulfanyl)but-3-en-2-one

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

CC(=O)/C=C/SC1=CC=CC=C1

InChI

InChI=1S/C10H10OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

InChIKey

IUDATFOKAOFQMH-BQYQJAHWSA-N

Compound name

(E)-4-phenylsulfanylbut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 178.04524 Da
Monoisotopic Mass: 2.3
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]+	179.05252	136.5
[M+Na]+	201.03446	144.1
[M-H]-	177.03796	140.3
[M+NH4]+	196.07906	157.1
[M+K]+	217.00840	140.8
[M+H-H2O]+	161.04250	130.8
[M+HCOO]-	223.04344	155.1
[M+CH3COO]-	237.05909	178.7
[M+Na-2H]-	199.01991	139.6
[M]+	178.04469	138.3
[M]-	178.04579	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe