CID 91622675

772-57-6

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

CC1=C(C=CC(=C1)SCC#C)O

InChI

InChI=1S/C10H10OS/c1-3-6-12-9-4-5-10(11)8(2)7-9/h1,4-5,7,11H,6H2,2H3

InChIKey

GMUBHMKUAQTOBE-UHFFFAOYSA-N

Compound name

2-methyl-4-prop-2-ynylsulfanylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.04524 Da
Monoisotopic Mass: 2.0
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	131.4
[M+Na]+	201.03446	144.1
[M+NH4]+	196.07906	137.1
[M+K]+	217.00840	133.0
[M-H]-	177.03796	125.9
[M+Na-2H]-	199.01991	135.0
[M]+	178.04469	131.3
[M]-	178.04579	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.