CID 371537

Propynyl tosylate

Structural Information

Molecular Formula

C₁₀H₁₀O₃S

SMILES

CC#COS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,1-2H3

InChIKey

FXXOTIUPVOHDQK-UHFFFAOYSA-N

Compound name

prop-1-ynyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 210.03506 Da
Monoisotopic Mass: 2.7
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]+	211.042336	150.6
[M+Na]+	233.024278	162.1
[M-H]-	209.027784	154.0
[M+NH4]+	228.068883	168.3
[M+K]+	248.998218	158.6
[M+H-H2O]+	193.032320	139.4
[M+HCOO]-	255.033261	163.8
[M+CH3COO]-	269.048911	189.8
[M+Na-2H]-	231.009726	153.7
[M]+	210.03451142	149.4
[M]-	210.03560858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe