CID 3014531

71673-17-1

Structural Information

Molecular Formula

C₁₁H₁₇NO₃S

SMILES

CCN(CCS(=O)(=O)O)C1=CC=CC(=C1)C

InChI

InChI=1S/C11H17NO3S/c1-3-12(7-8-16(13,14)15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,13,14,15)

InChIKey

SVDAGORERCSAIV-UHFFFAOYSA-N

Compound name

2-(N-ethyl-3-methylanilino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 243.09291 Da
Monoisotopic Mass: 1.7
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

patents stripe