CID 514873

83642-38-0

Structural Information

Molecular Formula

C₁₄H₁₂Cl₂O₃S

SMILES

CC1=C(C=CC(=C1)OC2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)C

InChI

InChI=1S/C14H12Cl2O3S/c1-9-7-10(4-6-14(9)20(2,17)18)19-11-3-5-12(15)13(16)8-11/h3-8H,1-2H3

InChIKey

UIWKYSHXMJTAPK-UHFFFAOYSA-N

Compound name

4-(3,4-dichlorophenoxy)-2-methyl-1-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 329.98843 Da
Monoisotopic Mass: 3.8
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]+	330.99571	166.3
[M+Na]+	352.97765	178.1
[M-H]-	328.98115	174.0
[M+NH4]+	348.02225	182.8
[M+K]+	368.95159	171.8
[M+H-H2O]+	312.98569	161.5
[M+HCOO]-	374.98663	175.4
[M+CH3COO]-	389.00228	203.4
[M+Na-2H]-	350.96310	168.5
[M]+	329.98788	174.7
[M]-	329.98898	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe