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: 1
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]+	246.043076	149.7
[M+Na]+	268.025018	157.0
[M-H]-	244.028524	152.2
[M+NH4]+	263.069623	166.3
[M+K]+	283.998958	154.7
[M+H-H2O]+	228.033060	143.6
[M+HCOO]-	290.034001	167.4
[M+CH3COO]-	304.049651	186.4
[M+Na-2H]-	266.010466	153.9
[M]+	245.03525142	153.1
[M]-	245.03634858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe