CID 272020

23418-85-1

Structural Information

Molecular Formula

C₁₁H₁₂O₃S

SMILES

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

InChI

InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

InChIKey

STOASOOVVADOKH-UHFFFAOYSA-N

Compound name

but-3-ynyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 596
Patents: 224.05072 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]+	225.05800	154.2
[M+Na]+	247.03994	165.2
[M-H]-	223.04344	157.4
[M+NH4]+	242.08454	171.2
[M+K]+	263.01388	161.4
[M+H-H2O]+	207.04798	142.8
[M+HCOO]-	269.04892	167.1
[M+CH3COO]-	283.06457	193.1
[M+Na-2H]-	245.02539	156.8
[M]+	224.05017	153.4
[M]-	224.05127	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe