CID 514875

83642-21-1

Structural Information

Molecular Formula

C₁₃H₁₁ClO₃S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H11ClO3S/c1-18(15,16)13-8-6-12(7-9-13)17-11-4-2-10(14)3-5-11/h2-9H,1H3

InChIKey

VVLHURRVXVQCTO-UHFFFAOYSA-N

Compound name

1-(4-chlorophenoxy)-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 282.01175 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]+	283.01903	157.6
[M+Na]+	305.00097	168.1
[M-H]-	281.00447	165.4
[M+NH4]+	300.04557	175.1
[M+K]+	320.97491	162.9
[M+H-H2O]+	265.00901	151.9
[M+HCOO]-	327.00995	172.2
[M+CH3COO]-	341.02560	193.7
[M+Na-2H]-	302.98642	162.2
[M]+	282.01120	163.9
[M]-	282.01230	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe