CID 97651

7569-34-8

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CCS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C9H12O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

InChIKey

XBZQMVYXYKDYPA-UHFFFAOYSA-N

Compound name

1-ethylsulfonyl-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3274
Patents: 184.0558 Da
Monoisotopic Mass: 2.6
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]+	185.06308	138.8
[M+Na]+	207.04502	151.3
[M+NH4]+	202.08962	147.4
[M+K]+	223.01896	143.4
[M-H]-	183.04852	140.3
[M+Na-2H]-	205.03047	145.1
[M]+	184.05525	141.5
[M]-	184.05635	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe