CID 96276

Allyl p-tolyl sulfone

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

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

InChI

InChI=1S/C10H12O2S/c1-3-8-13(11,12)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3

InChIKey

QTTZZUJXQPUOTF-UHFFFAOYSA-N

Compound name

1-methyl-4-prop-2-enylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 35
Patents: 196.0558 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]+	197.06308	142.7
[M+Na]+	219.04502	155.0
[M+NH4]+	214.08962	150.9
[M+K]+	235.01896	146.8
[M-H]-	195.04852	143.9
[M+Na-2H]-	217.03047	148.6
[M]+	196.05525	145.3
[M]-	196.05635	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe