CID 44153849

71215-93-5

Structural Information

Molecular Formula

C₉H₁₁NO₅S

SMILES

CCOC(=O)NC1=CC(=CC=C1)S(=O)(=O)O

InChI

InChI=1S/C9H11NO5S/c1-2-15-9(11)10-7-4-3-5-8(6-7)16(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H,12,13,14)

InChIKey

BEYLULUSXWYPFB-UHFFFAOYSA-N

Compound name

3-(ethoxycarbonylamino)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 245.0358 Da
Monoisotopic Mass: 0.7
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]+	246.04308	151.3
[M+Na]+	268.02502	160.1
[M+NH4]+	263.06962	156.8
[M+K]+	283.99896	155.3
[M-H]-	244.02852	150.4
[M+Na-2H]-	266.01047	155.0
[M]+	245.03525	152.4
[M]-	245.03635	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe