CID 53414704

876482-47-2

Structural Information

Molecular Formula

C₈H₁₀ClNO₂S

SMILES

CN(C)C1=CC(=CC=C1)S(=O)(=O)Cl

InChI

InChI=1S/C8H10ClNO2S/c1-10(2)7-4-3-5-8(6-7)13(9,11)12/h3-6H,1-2H3

InChIKey

KZNBMKMFIGSQNV-UHFFFAOYSA-N

Compound name

3-(dimethylamino)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 219.01208 Da
Monoisotopic Mass: 2.1
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]+	220.01936	141.5
[M+Na]+	242.00130	151.0
[M-H]-	218.00480	147.4
[M+NH4]+	237.04590	161.9
[M+K]+	257.97524	148.0
[M+H-H2O]+	202.00934	136.7
[M+HCOO]-	264.01028	157.2
[M+CH3COO]-	278.02593	188.1
[M+Na-2H]-	239.98675	146.2
[M]+	219.01153	146.9
[M]-	219.01263	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe