CID 71756209

Sodium 2-[(diethylamino)methyl]benzene-1-sulfonate

Structural Information

Molecular Formula

C₁₁H₁₇NO₃S

SMILES

CCN(CC)CC1=CC=CC=C1S(=O)(=O)O

InChI

InChI=1S/C11H17NO3S/c1-3-12(4-2)9-10-7-5-6-8-11(10)16(13,14)15/h5-8H,3-4,9H2,1-2H3,(H,13,14,15)

InChIKey

MRNGXUMOFDTTOZ-UHFFFAOYSA-N

Compound name

2-(diethylaminomethyl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.09291 Da
Monoisotopic Mass: -1.0
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]+	244.100186	152.8
[M+Na]+	266.082128	159.7
[M-H]-	242.085634	156.5
[M+NH4]+	261.126733	170.5
[M+K]+	282.056068	157.3
[M+H-H2O]+	226.090170	146.5
[M+HCOO]-	288.091111	170.7
[M+CH3COO]-	302.106761	192.8
[M+Na-2H]-	264.067576	156.1
[M]+	243.09236142	156.9
[M]-	243.09345858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.