CID 12362455

548768-39-4

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

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

InChI

InChI=1S/C8H11NO2S/c1-9(2)7-3-5-8(6-4-7)12(10)11/h3-6H,1-2H3,(H,10,11)

InChIKey

NVCSMBDGWPCWLG-UHFFFAOYSA-N

Compound name

4-(dimethylamino)benzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 185.05106 Da
Monoisotopic Mass: 1.2
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]+	186.05834	136.3
[M+Na]+	208.04028	143.8
[M-H]-	184.04378	140.5
[M+NH4]+	203.08488	156.3
[M+K]+	224.01422	142.3
[M+H-H2O]+	168.04832	130.3
[M+HCOO]-	230.04926	155.3
[M+CH3COO]-	244.06491	183.0
[M+Na-2H]-	206.02573	139.0
[M]+	185.05051	138.5
[M]-	185.05161	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe