CID 55279253

1261873-96-4

Structural Information

Molecular Formula

C₈H₆ClNO₃S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)Cl)C#N

InChI

InChI=1S/C8H6ClNO3S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-4H,1H3

InChIKey

OWODRNNKFCAJHP-UHFFFAOYSA-N

Compound name

3-cyano-4-methoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 230.9757 Da
Monoisotopic Mass: 1.6
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]+	231.98298	140.4
[M+Na]+	253.96492	152.7
[M+NH4]+	249.00952	145.0
[M+K]+	269.93886	142.9
[M-H]-	229.96842	134.2
[M+Na-2H]-	251.95037	144.0
[M]+	230.97515	140.3
[M]-	230.97625	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe