CID 55279125

1261674-50-3

Structural Information

Molecular Formula

C₈H₆ClNO₃S

SMILES

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

InChI

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

InChIKey

UZKRLYXQSNQUCT-UHFFFAOYSA-N

Compound name

2-cyano-4-methoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
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	150.8
[M+Na]+	253.96492	163.7
[M-H]-	229.96842	155.8
[M+NH4]+	249.00952	168.8
[M+K]+	269.93886	159.8
[M+H-H2O]+	213.97296	140.2
[M+HCOO]-	275.97390	162.5
[M+CH3COO]-	289.98955	196.1
[M+Na-2H]-	251.95037	154.5
[M]+	230.97515	151.8
[M]-	230.97625	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe