CID 18541161

4-[(dimethylamino)methyl]benzene-1-sulfonyl chloride hydrochloride

Structural Information

Molecular Formula

C₉H₁₂ClNO₂S

SMILES

CN(C)CC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C9H12ClNO2S/c1-11(2)7-8-3-5-9(6-4-8)14(10,12)13/h3-6H,7H2,1-2H3

InChIKey

FKELBQFILCLPSM-UHFFFAOYSA-N

Compound name

4-[(dimethylamino)methyl]benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 233.02773 Da
Monoisotopic Mass: 1.8
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]+	234.035006	146.1
[M+Na]+	256.016948	155.2
[M-H]-	232.020454	151.8
[M+NH4]+	251.061553	166.0
[M+K]+	271.990888	151.9
[M+H-H2O]+	216.024990	141.1
[M+HCOO]-	278.025931	161.5
[M+CH3COO]-	292.041581	191.1
[M+Na-2H]-	254.002396	150.3
[M]+	233.02718142	151.9
[M]-	233.02827858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe