CID 561098

53487-52-8

Structural Information

Molecular Formula

C₁₁H₁₂O₃S

SMILES

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

InChI

InChI=1S/C11H12O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3

InChIKey

XWRDBUBKBUYLQI-UHFFFAOYSA-N

Compound name

but-3-yn-2-yl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 224.05072 Da
Monoisotopic Mass: 2.1
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]+	225.057996	154.8
[M+Na]+	247.039938	165.4
[M-H]-	223.043444	158.0
[M+NH4]+	242.084543	171.7
[M+K]+	263.013878	162.1
[M+H-H2O]+	207.047980	143.4
[M+HCOO]-	269.048921	166.7
[M+CH3COO]-	283.064571	193.8
[M+Na-2H]-	245.025386	156.3
[M]+	224.05017142	153.3
[M]-	224.05126858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe