CID 78587

4873-09-0

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

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

InChI

InChI=1S/C10H12O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3

InChIKey

ZSBJCQGJFPHZRC-UHFFFAOYSA-N

Compound name

prop-2-enyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4656
Patents: 212.05072 Da
Monoisotopic Mass: 2.2
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]+	213.05800	143.0
[M+Na]+	235.03994	152.1
[M-H]-	211.04344	147.2
[M+NH4]+	230.08454	162.5
[M+K]+	251.01388	149.0
[M+H-H2O]+	195.04798	137.5
[M+HCOO]-	257.04892	161.7
[M+CH3COO]-	271.06457	183.2
[M+Na-2H]-	233.02539	147.5
[M]+	212.05017	147.6
[M]-	212.05127	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe