CID 514866

83642-35-7

Structural Information

Molecular Formula

C₁₃H₉Cl₂NO₅S

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)OC2=CC(=C(C=C2)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C13H9Cl2NO5S/c1-22(19,20)9-3-5-13(12(7-9)16(17)18)21-8-2-4-10(14)11(15)6-8/h2-7H,1H3

InChIKey

SHDQPHBWYJOEAV-UHFFFAOYSA-N

Compound name

1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 360.95786 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]+	361.96514	173.4
[M+Na]+	383.94708	182.4
[M-H]-	359.95058	180.4
[M+NH4]+	378.99168	187.0
[M+K]+	399.92102	173.2
[M+H-H2O]+	343.95512	172.8
[M+HCOO]-	405.95606	183.5
[M+CH3COO]-	419.97171	201.6
[M+Na-2H]-	381.93253	177.9
[M]+	360.95731	179.6
[M]-	360.95841	179.6

Literature stripe

literature stripe

Patent stripe

patents stripe