CID 22547

Propargyl p-toluenesulfonate

Structural Information

Molecular Formula

C₁₀H₁₀O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC#C

InChI

InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3

InChIKey

LMBVCSFXFFROTA-UHFFFAOYSA-N

Compound name

prop-2-ynyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 523
Patents: 210.03506 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]+	211.04234	150.3
[M+Na]+	233.02428	161.7
[M-H]-	209.02778	153.7
[M+NH4]+	228.06888	167.9
[M+K]+	248.99822	158.2
[M+H-H2O]+	193.03232	139.1
[M+HCOO]-	255.03326	163.5
[M+CH3COO]-	269.04891	190.4
[M+Na-2H]-	231.00973	153.4
[M]+	210.03451	149.2
[M]-	210.03561	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe