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]+	179.052516	139.8
[M+Na]+	201.034458	151.3
[M-H]-	177.037964	142.2
[M+NH4]+	196.079063	158.4
[M+K]+	217.008398	146.7
[M+H-H2O]+	161.042500	129.2
[M+HCOO]-	223.043441	152.4
[M+CH3COO]-	237.059091	186.6
[M+Na-2H]-	199.019906	141.7
[M]+	178.04469142	136.7
[M]-	178.04578858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.