CID 75525745

[4-(prop-2-yn-1-ylsulfanyl)phenyl]methanol

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

C#CCSC1=CC=C(C=C1)CO

InChI

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

InChIKey

NAEFTHQAIIQQKO-UHFFFAOYSA-N

Compound name

(4-prop-2-ynylsulfanylphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 178.04524 Da
Monoisotopic Mass: 1.7
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	140.5
[M+Na]+	201.034458	151.2
[M-H]-	177.037964	142.5
[M+NH4]+	196.079063	158.8
[M+K]+	217.008398	146.5
[M+H-H2O]+	161.042500	129.6
[M+HCOO]-	223.043441	153.1
[M+CH3COO]-	237.059091	185.6
[M+Na-2H]-	199.019906	143.0
[M]+	178.04469142	137.0
[M]-	178.04578858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe