CID 23213263

Ec 605-955-2

Structural Information

Molecular Formula

C₁₀H₁₁ClO₃S

SMILES

CC1=C(C=CC(=C1Cl)C(=O)C)S(=O)(=O)C

InChI

InChI=1S/C10H11ClO3S/c1-6-9(15(3,13)14)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3

InChIKey

KLJPFWVJHXRIPL-UHFFFAOYSA-N

Compound name

1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 54
Patents: 246.01175 Da
Monoisotopic Mass: 1.8
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]+	247.01903	145.6
[M+Na]+	269.00097	156.6
[M-H]-	245.00447	150.7
[M+NH4]+	264.04557	165.1
[M+K]+	284.97491	152.4
[M+H-H2O]+	229.00901	141.8
[M+HCOO]-	291.00995	158.7
[M+CH3COO]-	305.02560	190.2
[M+Na-2H]-	266.98642	147.6
[M]+	246.01120	152.3
[M]-	246.01230	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe