CID 5095961

3-buten-2-one, 4-(phenylthio)-

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

CC(=O)C=CSC1=CC=CC=C1

InChI

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

InChIKey

IUDATFOKAOFQMH-UHFFFAOYSA-N

Compound name

4-phenylsulfanylbut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
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]+	179.052516	136.5
[M+Na]+	201.034458	144.1
[M-H]-	177.037964	140.3
[M+NH4]+	196.079063	157.1
[M+K]+	217.008398	140.8
[M+H-H2O]+	161.042500	130.8
[M+HCOO]-	223.043441	155.1
[M+CH3COO]-	237.059091	178.7
[M+Na-2H]-	199.019906	139.6
[M]+	178.04469142	138.3
[M]-	178.04578858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe