CID 4988737

799283-94-6

Structural Information

Molecular Formula

C₁₃H₁₁ClO₃S

SMILES

COC1=CC=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)Cl

InChI

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

InChIKey

ONPBVDQBERKQFO-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 282.01175 Da
Monoisotopic Mass: 3.5
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

No literature data available for this compound.

Patent stripe

patents stripe